N-benzyl-5-(pyrrolidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 533137
• 分子式: C20H21N3OS2
• 平均质量: 383.53024
• 单一同位素质量: 383.11260431
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3OS2/c24-20(18-9-8-17(26-18)16-7-4-10-21-16)23(14-19-22-11-12-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,16,21H,4,7,10,13-14H2
• InChIKey: CTDAQEGODDOAHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3582254
• LogD (pH = 7.4): 1.5025727
• Log P: 3.5213778
• 摩尔折射率: 105.8236 cm^3
• 极化性: 40.639626 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6