methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 447765
• 分子式: C24H27N3O7
• 平均质量: 469.48708
• 单一同位素质量: 469.18490022
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H27N3O7/c1-16-22(34-14-13-32-16)23(29)26-9-6-18-21(24(30)31-2)19(15-20(28)27(18)11-10-26)33-12-7-17-5-3-4-8-25-17/h3-5,8,15H,6-7,9-14H2,1-2H3
• InChIKey: LWLIRZZNEZMISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8411061
• LogD (pH = 7.4): -0.6561608
• Log P: -0.65315115
• 摩尔折射率: 125.1892 cm^3
• 极化性: 46.79214 Å^3
• 极化表面积: 107.5 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: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.12
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 6