N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 537514
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-21(11-13-10-12-6-2-5-9-16(12)23-13)18(22)17-14-7-3-4-8-15(14)19-20-17/h2-9,13H,10-11H2,1H3,(H,19,20)
• InChIKey: ZSRSPHQXFQBHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-indazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2003765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.723847
• LogD (pH = 7.4): 2.7231853
• Log P: 2.7238557
• 摩尔折射率: 88.1049 cm^3
• 极化性: 34.394802 Å^3
• 极化表面积: 58.22 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: 1.58
• LOG S: -2.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3