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

• ChemBase编号: 337083
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C1(C(=O)NCc2nnc(o2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-25-26-21(29-17)16-24-22(28)23(14-19-10-6-7-11-20(19)15-23)27(2)13-12-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,24,28)
• InChIKey: VIEMKLWJIWPDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.562354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45408303
• LogD (pH = 7.4): 1.3104663
• Log P: 2.3411016
• 摩尔折射率: 113.8523 cm^3
• 极化性: 43.0433 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.63
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7