4-(5-oxopyrrolidine-3-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 626285
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)C2CC(=O)NC2)CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c29-22-12-20(13-26-22)24(31)28-15-21(32-17-19-6-9-25-10-7-19)14-27(23(30)16-28)11-8-18-4-2-1-3-5-18/h1-7,9-10,20-21H,8,11-17H2,(H,26,29)
• InChIKey: LSUMOICVKRIWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-oxopyrrolidine-3-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-oxopyrrolidine-3-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(5-oxo-3-pyrrolidinyl)carbonyl]-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.080734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18538094
• LogD (pH = 7.4): -0.08248442
• Log P: -0.08095335
• 摩尔折射率: 118.2276 cm^3
• 极化性: 45.842052 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -0.54
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7