1-(cyclohexylmethyl)-5-[(1,4-dioxan-2-ylmethyl)(methyl)amino]azepan-2-one

• ChemBase编号: 434469
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCC(N(CC2OCCOC2)C)CC1)CC1CCCCC1
• Canonical SMILES: CN(C1CCN(C(=O)CC1)CC1CCCCC1)CC1COCCO1
• InChI: InChI=1S/C19H34N2O3/c1-20(14-18-15-23-11-12-24-18)17-7-8-19(22)21(10-9-17)13-16-5-3-2-4-6-16/h16-18H,2-15H2,1H3
• InChIKey: IRVXMQUMBPYDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(1,4-dioxan-2-ylmethyl)(methyl)amino]azepan-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(1,4-dioxan-2-ylmethyl)(methyl)amino]azepan-2-one
• 别名: 1-(cyclohexylmethyl)-5-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-2-azepanone

理论计算性质

JChem

• LogD (pH = 5.5): -1.6355978
• LogD (pH = 7.4): -0.20960775
• Log P: 1.6910125
• 摩尔折射率: 95.2425 cm^3
• 极化性: 37.6596 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.58
• LOG S: -0.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0