2-[methyl(2-phenylethyl)amino]-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 862329
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C1(C(=O)NCc2nocc2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nocc1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-26(13-11-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)22(27)24-17-21-12-14-28-25-21/h2-10,12,14H,11,13,15-17H2,1H3,(H,24,27)
• InChIKey: HAQIZYOCQBDEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-(1,2-oxazol-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: N-(3-isoxazolylmethyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.29054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8142171
• LogD (pH = 7.4): 2.5787692
• Log P: 3.609448
• 摩尔折射率: 110.0788 cm^3
• 极化性: 42.157566 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7