2-(4,6-dimethyl-1-benzofuran-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 320704
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H22N2O2S/c1-12-7-13(2)19-15(10-23-16(19)8-12)9-18(22)21(4)6-5-17-14(3)20-11-24-17/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: ZTIZXIVPHBGHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3727787
• LogD (pH = 7.4): 3.3731024
• Log P: 3.3731065
• 摩尔折射率: 96.9667 cm^3
• 极化性: 37.765717 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.44
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5