N-ethyl-4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-phenylbenzamide

• ChemBase编号: 639462
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)N[C@@H]2[C@@H](O)CCCC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N[C@H]1CCCC[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-2-25(18-8-4-3-5-9-18)21(27)16-12-14-17(15-13-16)23-22(28)24-19-10-6-7-11-20(19)26/h3-5,8-9,12-15,19-20,26H,2,6-7,10-11H2,1H3,(H2,23,24,28)/t19-,20-/m0/s1
• InChIKey: UURWCFFNPYYCII-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-phenylbenzamide
• IUPAC传统名: N-ethyl-4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-phenylbenzamide
• 别名: N-ethyl-4-[({[(1S*,2S*)-2-hydroxycyclohexyl]amino}carbonyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 12.844638
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1382124
• LogD (pH = 7.4): 3.138211
• Log P: 3.1382124
• 摩尔折射率: 110.2681 cm^3
• 极化性: 41.7306 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5