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

• ChemBase编号: 334282
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)COc1ccc(cc1)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)COc1ccc(cc1)C
• InChI: InChI=1S/C27H31N3O6/c1-18-7-9-20(10-8-18)36-17-25(32)29-12-11-21-26(23(34-4)16-24(31)30(21)14-13-29)27(33)28(3)19(2)22-6-5-15-35-22/h5-10,15-16,19H,11-14,17H2,1-4H3
• InChIKey: GTOLXUIKANNLBM-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-[2-(4-methylphenoxy)acetyl]-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-[2-(4-methylphenoxy)acetyl]-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-[(4-methylphenoxy)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 16.571236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2406712
• LogD (pH = 7.4): 1.2406733
• Log P: 1.2406733
• 摩尔折射率: 135.8831 cm^3
• 极化性: 51.11091 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.48
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6