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

• ChemBase编号: 790861
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O2S/c1-13-6-4-9-17(21)20(13)11-5-10-19-18(22)16-12-14-7-2-3-8-15(14)23-16/h4,6,9,12H,2-3,5,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: ZINQHXRBTJITLQ-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-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.660413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8761826
• LogD (pH = 7.4): 2.8761826
• Log P: 2.8761826
• 摩尔折射率: 96.0008 cm^3
• 极化性: 34.88558 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