N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 434928
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: n1c(scc1CN(C(=O)c1c(C2CNCC2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1C1CCNC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N3OS/c1-25(14-18-15-27-21(24-18)16-7-3-2-4-8-16)22(26)20-10-6-5-9-19(20)17-11-12-23-13-17/h2-10,15,17,23H,11-14H2,1H3
• InChIKey: HCGJUKXHNVEHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26441896
• LogD (pH = 7.4): 0.6291827
• Log P: 3.4991963
• 摩尔折射率: 120.0732 cm^3
• 极化性: 42.577366 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5