3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide

• ChemBase编号: 355813
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(c(sc1)CCC(=O)NCc1cc(CN2CCCC2)ccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-15-18(24-14-21-15)7-8-19(23)20-12-16-5-4-6-17(11-16)13-22-9-2-3-10-22/h4-6,11,14H,2-3,7-10,12-13H2,1H3,(H,20,23)
• InChIKey: HKVZHXWPEZVGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(1-pyrrolidinylmethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.452192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8492807
• LogD (pH = 7.4): 0.597415
• Log P: 2.4665658
• 摩尔折射率: 99.1198 cm^3
• 极化性: 38.02422 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: 1.52
• LOG S: -3.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7