N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 838094
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)CCc1scnc1C
• InChI: InChI=1S/C16H18N2O3S/c1-10-14(22-9-17-10)6-7-18(2)16(20)11-8-21-13-5-3-4-12(19)15(11)13/h8-9H,3-7H2,1-2H3
• InChIKey: VALOMOOTUKEURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038349
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4188651
• LogD (pH = 7.4): 1.4191889
• Log P: 1.4191929
• 摩尔折射率: 84.8054 cm^3
• 极化性: 31.449408 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4