2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 671069
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C1(C(=O)NC(c2nnn[nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1nnn[nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-16(20-24-26-27-25-20)23-21(29)22(14-18-10-6-7-11-19(18)15-22)28(2)13-12-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,29)(H,24,25,26,27)
• InChIKey: RECKTRZWMHQGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-tetrazol-5-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 115.2405 cm^3
• 极化性: 43.078777 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.04619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0363635
• LogD (pH = 7.4): 1.1068305
• Log P: 1.0480452

Provided by Chembridge

• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.34