3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanamide

• ChemBase编号: 367002
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C1(NC(=O)CCc2c(ncs2)C)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C18H22N2OS/c1-13-4-3-5-15(10-13)11-18(8-9-18)20-17(21)7-6-16-14(2)19-12-22-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: YOAILABTUBBJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.394584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3104541
• LogD (pH = 7.4): 3.3107834
• Log P: 3.3107874
• 摩尔折射率: 89.9331 cm^3
• 极化性: 34.58506 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6