2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 721768
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N(C1CC1)(Cc1scnc1)CC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CN(C1CC1)Cc1scnc1
• InChI: InChI=1S/C18H23N3OS/c1-13-3-5-15(6-4-13)14(2)20-18(22)11-21(16-7-8-16)10-17-9-19-12-23-17/h3-6,9,12,14,16H,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: ISTFYRGPASEAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.081059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9277452
• LogD (pH = 7.4): 2.692984
• Log P: 2.7206256
• 摩尔折射率: 93.6805 cm^3
• 极化性: 36.193855 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7