methyl 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 447438
• 分子式: C26H30N2O8
• 平均质量: 498.525
• 单一同位素质量: 498.20021593
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N2O8/c1-32-26(31)25-19-7-8-27(23(29)13-17-5-6-20-21(12-17)36-16-35-20)9-10-28(19)24(30)14-22(25)34-15-18-4-2-3-11-33-18/h5-6,12,14,18H,2-4,7-11,13,15-16H2,1H3
• InChIKey: MECPPOPOQPLDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylacetyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.0686024
• LogD (pH = 7.4): 1.0686024
• Log P: 1.0686024
• 摩尔折射率: 129.9555 cm^3
• 极化性: 49.78568 Å^3
• 极化表面积: 103.84 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: 3.07
• LOG S: -3.35
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 6