methyl 3-(3-methylbutyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 348328
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(C)C)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)CCC(C)C
• InChI: InChI=1S/C25H34N2O4/c1-19(2)11-13-26-14-12-21-24(25(29)30-3)22(18-23(28)27(21)16-15-26)31-17-7-10-20-8-5-4-6-9-20/h4-6,8-9,18-19H,7,10-17H2,1-3H3
• InChIKey: BNTUVILWLHFMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylbutyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylbutyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methylbutyl)-7-oxo-9-(3-phenylpropoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0316007
• LogD (pH = 7.4): 2.8035038
• Log P: 3.5895982
• 摩尔折射率: 124.7306 cm^3
• 极化性: 47.4935 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8