6-(benzyloxy)-4-(2-methoxy-2-phenylacetyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 333970
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)C(c2ccccc2)OC)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COC(C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-33-26(23-12-6-3-7-13-23)27(32)30-18-24(34-20-21-9-4-2-5-10-21)17-29(25(31)19-30)16-22-11-8-14-28-15-22/h2-15,24,26H,16-20H2,1H3
• InChIKey: CUQGGYPNZYPHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(2-methoxy-2-phenylacetyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(2-methoxy-2-phenylacetyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[methoxy(phenyl)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.396711
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2980325
• LogD (pH = 7.4): 2.3692954
• Log P: 2.3703048
• 摩尔折射率: 128.5838 cm^3
• 极化性: 50.093227 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -2.37
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7