N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 718821
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H22N2O3S/c1-10-15-8-7-14(23-6)9-16(15)24-18(10)19(22)21(5)11(2)17-12(3)25-13(4)20-17/h7-9,11H,1-6H3
• InChIKey: XADVQGCKMROYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5052574
• LogD (pH = 7.4): 3.508499
• Log P: 3.5085404
• 摩尔折射率: 98.4425 cm^3
• 极化性: 38.24096 Å^3
• 极化表面积: 55.57 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: 2.29
• LOG S: -3.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4