N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)acetamide

• ChemBase编号: 525750
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N(C1CC1)Cc1scnc1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CC1)Cc1cncs1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H23N3OS/c1-13-5-4-6-14(9-13)17(20(2)3)18(22)21(15-7-8-15)11-16-10-19-12-23-16/h4-6,9-10,12,15,17H,7-8,11H2,1-3H3
• InChIKey: FSHVFERXTHSILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84808016
• LogD (pH = 7.4): 2.440426
• Log P: 2.739683
• 摩尔折射率: 93.9037 cm^3
• 极化性: 36.192608 Å^3
• 极化表面积: 36.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 36.44 Å^2