N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 723398
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1cnccc1)c1cscc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccsc1)Cc1cccnc1
• InChI: InChI=1S/C19H18N2O2S/c1-23-18-7-3-2-6-16(18)13-21(12-15-5-4-9-20-11-15)19(22)17-8-10-24-14-17/h2-11,14H,12-13H2,1H3
• InChIKey: UAKFXVVQUIFBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0530314
• LogD (pH = 7.4): 3.1242735
• Log P: 3.1252828
• 摩尔折射率: 95.5671 cm^3
• 极化性: 36.30589 Å^3
• 极化表面积: 42.43 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: 2.76
• LOG S: -2.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6