N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 358340
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C18H21N3O2S/c1-5-6-13-7-8-15-14(9-13)11(2)17(23-15)18(22)21(4)10-16-12(3)19-20-24-16/h7-9H,5-6,10H2,1-4H3
• InChIKey: WTMOTBRRMQKIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-propyl-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): 3.8433623
• LogD (pH = 7.4): 3.8433633
• Log P: 3.8433633
• 摩尔折射率: 96.219 cm^3
• 极化性: 36.719406 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5