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

• ChemBase编号: 354351
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1oc2c(c1C)ccc(c2)C)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-10-7-8-15-11(2)18(23-16(15)9-10)19(22)21(6)12(3)17-13(4)24-14(5)20-17/h7-9,12H,1-6H3
• InChIKey: HISPYUFZPKIOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.17635
• LogD (pH = 7.4): 4.1795917
• Log P: 4.179633
• 摩尔折射率: 97.0205 cm^3
• 极化性: 37.480843 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3