N-[(1-benzylpyrrolidin-3-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 701841
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3OS/c1-15(2)20-22-16(3)19(26-20)21(25)23(4)12-18-10-11-24(14-18)13-17-8-6-5-7-9-17/h5-9,15,18H,10-14H2,1-4H3
• InChIKey: UHYXSEXMUNCJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1-benzyl-3-pyrrolidinyl)methyl]-2-isopropyl-N,4-dimethyl-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): 0.14940128
• LogD (pH = 7.4): 1.7244203
• Log P: 3.3692956
• 摩尔折射率: 108.3378 cm^3
• 极化性: 41.433018 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: 2.52
• LOG S: -4.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6