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

• ChemBase编号: 717104
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: n1c(c(sc1C)CNC(=O)c1c2OCCc2ccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C16H18N2O2S/c1-3-13-14(21-10(2)18-13)9-17-16(19)12-6-4-5-11-7-8-20-15(11)12/h4-6H,3,7-9H2,1-2H3,(H,17,19)
• InChIKey: QDOBXQDZEGMMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.399089
• LogD (pH = 7.4): 2.400438
• Log P: 2.4004555
• 摩尔折射率: 83.0701 cm^3
• 极化性: 31.302584 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4