N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 436436
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(CC(=O)N(CC2CN(c3ccccc3)CC2)C)csc1C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H23N3OS/c1-14-19-16(13-23-14)10-18(22)20(2)11-15-8-9-21(12-15)17-6-4-3-5-7-17/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: GVOOWDXYJJHTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2417512
• LogD (pH = 7.4): 2.392332
• Log P: 2.3946266
• 摩尔折射率: 94.3261 cm^3
• 极化性: 35.8071 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5