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

• ChemBase编号: 466134
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OC)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H32N2O5/c1-33-23-12-10-22(11-13-23)20-29-15-14-24-27(28(32)34-2)25(19-26(31)30(24)17-16-29)35-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13,19H,6,9,14-18,20H2,1-2H3
• InChIKey: MIEMTUKBCOLQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5939645
• LogD (pH = 7.4): 3.214079
• Log P: 3.545482
• 摩尔折射率: 137.3842 cm^3
• 极化性: 52.23677 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.43
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8