N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 510906
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(scc2c1CCCC2)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O2S/c1-13-6-4-9-16(21)20(13)11-5-10-19-18(22)17-15-8-3-2-7-14(15)12-23-17/h4,6,9,12H,2-3,5,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: ZAIWVUSRCJNZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.898606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7437432
• LogD (pH = 7.4): 2.7437432
• Log P: 2.7437432
• 摩尔折射率: 96.0627 cm^3
• 极化性: 34.88164 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5