N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 697545
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(sc1)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-12-21-17(11-25-12)19(24)20-10-13-6-8-14(9-7-13)18-22-15-4-2-3-5-16(15)23-18/h2-5,11,13-14H,6-10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: WNQHHAJVARROAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.401623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5680075
• LogD (pH = 7.4): 3.1407938
• Log P: 3.1582122
• 摩尔折射率: 98.0606 cm^3
• 极化性: 38.697815 Å^3
• 极化表面积: 70.67 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: 2.58
• LOG S: -3.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4