N-(2,4-dimethoxyphenyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide

• ChemBase编号: 833763
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H28N2O4/c1-23-14-7-8-15(17(11-14)24-2)20-18(22)9-10-19-12-13-5-3-4-6-16(13)21/h7-8,11,13,16,19,21H,3-6,9-10,12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
• InChIKey: UMZYZIFRLHLGEP-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 12.763329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7784997
• LogD (pH = 7.4): -0.77812004
• Log P: 1.4101985
• 摩尔折射率: 93.9968 cm^3
• 极化性: 36.402203 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.13
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8