N-[(1R,3S)-3-[(5-methoxy-2-methylphenyl)carbamoyl]cyclopentyl]thiophene-3-carboxamide

• ChemBase编号: 612616
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)Nc3cc(ccc3C)OC)CC2)cscc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1cscc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-3-6-16(24-2)10-17(12)21-18(22)13-4-5-15(9-13)20-19(23)14-7-8-25-11-14/h3,6-8,10-11,13,15H,4-5,9H2,1-2H3,(H,20,23)(H,21,22)/t13-,15+/m0/s1
• InChIKey: KHSIEFUTSNYIDV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(5-methoxy-2-methylphenyl)carbamoyl]cyclopentyl]thiophene-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(5-methoxy-2-methylphenyl)carbamoyl]cyclopentyl]thiophene-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(5-methoxy-2-methylphenyl)amino]carbonyl}cyclopentyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.706237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1955025
• LogD (pH = 7.4): 3.1955023
• Log P: 3.1955025
• 摩尔折射率: 99.5737 cm^3
• 极化性: 37.24101 Å^3
• 极化表面积: 67.43 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: 2.81
• LOG S: -4.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5