1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(naphthalen-1-ylmethyl)amino]azepan-2-one

• ChemBase编号: 700044
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: N1(C(=O)CCC(N(Cc2c3c(ccc2)cccc3)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H27ClN2O3/c1-28(15-19-7-4-6-18-5-2-3-8-22(18)19)21-9-10-26(30)29(12-11-21)16-20-13-24-25(14-23(20)27)32-17-31-24/h2-8,13-14,21H,9-12,15-17H2,1H3
• InChIKey: AODXSOOXTKGGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(naphthalen-1-ylmethyl)amino]azepan-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(naphthalen-1-ylmethyl)amino]azepan-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[methyl(1-naphthylmethyl)amino]-2-azepanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97976196
• LogD (pH = 7.4): 1.8077971
• Log P: 4.448139
• 摩尔折射率: 125.9564 cm^3
• 极化性: 50.329716 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5