N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 478217
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCSCc1ccccc1
• InChI: InChI=1S/C18H23N3OS2/c22-18(19-8-11-23-14-15-6-2-1-3-7-15)16-12-20-17(24-16)13-21-9-4-5-10-21/h1-3,6-7,12H,4-5,8-11,13-14H2,(H,19,22)
• InChIKey: CXYJBUURIJQCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.46088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6133236
• LogD (pH = 7.4): 2.6183627
• Log P: 2.6722193
• 摩尔折射率: 102.224 cm^3
• 极化性: 39.14034 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8