1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 467637
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H23N3O3/c1-20-17(23)19(11-3-2-4-12-19)22-18(24)21-15-9-7-14(8-10-15)16-6-5-13-25-16/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: AAYUALLYQUBKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-({[4-(furan-2-yl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• 别名: 1-[({[4-(2-furyl)phenyl]amino}carbonyl)amino]-N-methylcyclohexanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.730693
• LogD (pH = 7.4): 2.7306924
• Log P: 2.730693
• 摩尔折射率: 95.879 cm^3
• 极化性: 37.525448 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.104601
• 质子受体: 2
• 质子供体: 3