methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 446014
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCCO2)cc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H29N3O6/c1-33-27(32)26-21-7-10-29(18-19-5-6-22-23(16-19)36-15-14-35-22)11-12-30(21)25(31)17-24(26)34-13-8-20-4-2-3-9-28-20/h2-6,9,16-17H,7-8,10-15,18H2,1H3
• InChIKey: FAHVWCRLOPXMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -0.29621714
• LogD (pH = 7.4): 1.3723391
• Log P: 1.583868
• 摩尔折射率: 134.5427 cm^3
• 极化性: 51.31276 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.51
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7