N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 830573
• 分子式: C20H18N2OS
• 平均质量: 334.43472
• 单一同位素质量: 334.11398421
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C20H18N2OS/c1-22(13-15-7-4-9-17-16(15)8-5-11-21-17)20(23)19-12-14-6-2-3-10-18(14)24-19/h2-11,19H,12-13H2,1H3
• InChIKey: GFFFVVMUYFWHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.429956
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5244093
• LogD (pH = 7.4): 3.5422616
• Log P: 3.5424945
• 摩尔折射率: 98.2535 cm^3
• 极化性: 39.318325 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.27
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3