N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 820578
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(Nc1ccc(CCC(=O)NC2CC2)cc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-18(22-16-9-10-16)11-6-15-4-7-17(8-5-15)23-19(25)21-14-20(26)12-2-1-3-13-20/h4-5,7-8,16,26H,1-3,6,9-14H2,(H,22,24)(H2,21,23,25)
• InChIKey: IRIJNJNSBXEVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-cyclopropyl-3-{4-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.49436
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0986388
• LogD (pH = 7.4): 2.0986385
• Log P: 2.0986388
• 摩尔折射率: 101.5292 cm^3
• 极化性: 38.81915 Å^3
• 极化表面积: 90.46 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: 3
• 质子供体: 4
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7