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

• ChemBase编号: 486963
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: n1c(csc1C)CN(C(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C15H16N2O2S/c1-10-16-13(9-20-10)8-17(2)15(18)12-3-4-14-11(7-12)5-6-19-14/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: XZWWXNBBLADLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.23
• 极化表面积: 42.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.740276
• LogD (pH = 7.4): 1.7412456
• Log P: 1.741258
• 摩尔折射率: 78.4421 cm^3
• 极化性: 29.54492 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3