4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 320416
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1(C(=O)CN(C(=O)CCc2cc3c(OCO3)cc2)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O5/c1-28-18-12-24(11-17-3-2-8-23-10-17)22(27)14-25(13-18)21(26)7-5-16-4-6-19-20(9-16)30-15-29-19/h2-4,6,8-10,18H,5,7,11-15H2,1H3
• InChIKey: YNHDRNZXOZYQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400799
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71339357
• LogD (pH = 7.4): 0.7846563
• Log P: 0.78566587
• 摩尔折射率: 108.2497 cm^3
• 极化性: 42.320404 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.35
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5