N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 343841
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCN2c3c(CC2)cccc3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-24-22-18(21-23-24)15-6-8-16(9-7-15)19(26)20-11-13-25-12-10-14-4-2-3-5-17(14)25/h2-9H,10-13H2,1H3,(H,20,26)
• InChIKey: CNSCMBCPRBWMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.236986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2231557
• LogD (pH = 7.4): 3.2303884
• Log P: 3.2304816
• 摩尔折射率: 124.4385 cm^3
• 极化性: 37.546936 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5