N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 579385
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-8-9-18-15(10-12)13(2)19(25-18)20(24)23(3)11-17-14-6-4-5-7-16(14)21-22-17/h8-10H,4-7,11H2,1-3H3,(H,21,22)
• InChIKey: JZHPLUUVFREIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7035704
• LogD (pH = 7.4): 3.703681
• Log P: 3.7036824
• 摩尔折射率: 99.0223 cm^3
• 极化性: 37.635105 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 3.56
• LOG S: -5.53
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3