2-methyl-N-{4-[(1-methylcyclohexyl)carbamoyl]phenyl}furan-3-carboxamide

• ChemBase编号: 512161
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC3(C)CCCCC3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NC1(C)CCCCC1
• InChI: InChI=1S/C20H24N2O3/c1-14-17(10-13-25-14)19(24)21-16-8-6-15(7-9-16)18(23)22-20(2)11-4-3-5-12-20/h6-10,13H,3-5,11-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KHPURFCQRBNXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-[(1-methylcyclohexyl)carbamoyl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{4-[(1-methylcyclohexyl)carbamoyl]phenyl}furan-3-carboxamide
• 别名: 2-methyl-N-(4-{[(1-methylcyclohexyl)amino]carbonyl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.218834
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5591006
• LogD (pH = 7.4): 3.5590947
• Log P: 3.559101
• 摩尔折射率: 98.8821 cm^3
• 极化性: 36.570095 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.71
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4