N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 339350
• 分子式: C24H29N3O7
• 平均质量: 471.50296
• 单一同位素质量: 471.20055028
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1=C(OCCO1)C)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H29N3O7/c1-15(18-6-5-11-33-18)25(3)23(29)21-17-7-8-26(24(30)22-16(2)32-12-13-34-22)9-10-27(17)20(28)14-19(21)31-4/h5-6,11,14-15H,7-10,12-13H2,1-4H3
• InChIKey: RCVPLLVMIHLBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0159621
• LogD (pH = 7.4): -1.0159596
• Log P: -1.0159595
• 摩尔折射率: 126.8251 cm^3
• 极化性: 46.92664 Å^3
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.13
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4