N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 490954
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N(Cc1nccs1)C)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1nccs1)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-19(12-16-18-8-10-22-16)17(21)13-20-9-7-15(11-20)14-5-3-2-4-6-14/h2-6,8,10,15H,7,9,11-13H2,1H3
• InChIKey: YQHXEPJTWYTLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28977042
• LogD (pH = 7.4): 1.3338435
• Log P: 1.6695689
• 摩尔折射率: 88.9439 cm^3
• 极化性: 34.35619 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5