N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 641767
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-11-18-19-16(21)10-20(2)17(22)14-8-12-6-5-7-13(12)9-15(14)23-3/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: FSEGERKNQBUKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methylindane-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4203359
• LogD (pH = 7.4): 1.420453
• Log P: 1.4204544
• 摩尔折射率: 91.0301 cm^3
• 极化性: 33.14788 Å^3
• 极化表面积: 60.25 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: 1.68
• LOG S: -2.93
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5