6-(benzyloxy)-4-[(2,4-dimethoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 862437
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)OC)CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C28H37N3O5/c1-34-24-12-11-23(26(16-24)35-2)17-29-18-25(36-21-22-8-4-3-5-9-22)19-31(28(33)20-29)15-7-14-30-13-6-10-27(30)32/h3-5,8-9,11-12,16,25H,6-7,10,13-15,17-21H2,1-2H3
• InChIKey: UYGPRKZPVRCCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(2,4-dimethoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(2,4-dimethoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(2,4-dimethoxybenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9628222
• LogD (pH = 7.4): 1.7835877
• Log P: 1.8159342
• 摩尔折射率: 138.6356 cm^3
• 极化性: 53.915825 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -1.32
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 9