N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 719992
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cccnc1Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-19(10-11-4-2-8-18-15(11)17)16(20)14-7-6-13(22-14)12-5-3-9-21-12/h2,4,6-8,12H,3,5,9-10H2,1H3
• InChIKey: QXWVFMRIWVJWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.988912
• LogD (pH = 7.4): 2.9889226
• Log P: 2.9889228
• 摩尔折射率: 88.7039 cm^3
• 极化性: 33.519054 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4