5-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 641481
• 分子式: C16H18ClN3O2S
• 平均质量: 351.85102
• 单一同位素质量: 351.08082551
• SMILES: c1(sc(cc1)Cl)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H18ClN3O2S/c17-15-4-3-14(23-15)16(21)19-11-13(12-2-1-5-18-10-12)20-6-8-22-9-7-20/h1-5,10,13H,6-9,11H2,(H,19,21)
• InChIKey: UBQPARUMJBRSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9823408
• LogD (pH = 7.4): 2.0955443
• Log P: 2.097196
• 摩尔折射率: 90.1072 cm^3
• 极化性: 35.0431 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5