methyl 3-[(4-ethylphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 707019
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)CC)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C26H33N3O5/c1-4-18-5-7-19(8-6-18)16-28-10-9-21-25(26(32)33-3)22(14-24(31)29(21)12-11-28)34-17-20-13-23(30)27(2)15-20/h5-8,14,20H,4,9-13,15-17H2,1-3H3
• InChIKey: STEMRCLWSYDIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-ethylphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-ethylphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-ethylbenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -2.25
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 131.7894 cm^3
• 极化性: 49.827606 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91111386
• LogD (pH = 7.4): 0.81233704
• Log P: 1.3359351