N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 433865
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CCC)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-12-22(17-10-5-6-11-18(17)24)19(25)20-15-8-7-9-16(13-15)21(3)14(2)23/h7-9,13,17-18,24H,4-6,10-12H2,1-3H3,(H,20,25)/t17-,18-/m1/s1
• InChIKey: LJNNYRBULANVBL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-[3-({[[(1R*,2R*)-2-hydroxycyclohexyl](propyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.082001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0302365
• LogD (pH = 7.4): 2.0302355
• Log P: 2.0302365
• 摩尔折射率: 99.0183 cm^3
• 极化性: 37.693317 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.2
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5