N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 380230
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: n1c(csc1CSC)CNC(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H23N3OS2/c1-23-13-17-20-16(12-24-17)10-19-18(22)15-6-4-14(5-7-15)11-21-8-2-3-9-21/h4-7,12H,2-3,8-11,13H2,1H3,(H,19,22)
• InChIKey: JTCSPBYYFYHGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.692761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6451929
• LogD (pH = 7.4): 0.9066814
• Log P: 2.5961335
• 摩尔折射率: 102.3365 cm^3
• 极化性: 39.114307 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: 2.45
• LOG S: -3.93
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7