N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 702231
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N(Cc2ccccc2)C2CCCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N(C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c25-21(19-14-22-20(26-19)16-23-12-6-7-13-23)24(18-10-4-5-11-18)15-17-8-2-1-3-9-17/h1-3,8-9,14,18H,4-7,10-13,15-16H2
• InChIKey: UNJCICQGQDPVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5108404
• LogD (pH = 7.4): 3.5091362
• Log P: 3.562006
• 摩尔折射率: 106.3588 cm^3
• 极化性: 40.87058 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6