N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 538006
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C(=O)(N(CCc1cc(c(cc1)OC)OC)C1CCCCC1)C1COCC1
• Canonical SMILES: COc1cc(CCN(C(=O)C2COCC2)C2CCCCC2)ccc1OC
• InChI: InChI=1S/C21H31NO4/c1-24-19-9-8-16(14-20(19)25-2)10-12-22(18-6-4-3-5-7-18)21(23)17-11-13-26-15-17/h8-9,14,17-18H,3-7,10-13,15H2,1-2H3
• InChIKey: XKUPRXYBIPCMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxolane-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0464702
• LogD (pH = 7.4): 3.0464706
• Log P: 3.0464706
• 摩尔折射率: 101.5632 cm^3
• 极化性: 39.748928 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.42
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7