N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 701859
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(C(=O)N(Cc2nocc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)Cc1ccon1
• InChI: InChI=1S/C20H25N3O2/c1-22(15-18-9-12-25-21-18)19(24)20(23-10-5-2-6-11-23)13-16-7-3-4-8-17(16)14-20/h3-4,7-9,12H,2,5-6,10-11,13-15H2,1H3
• InChIKey: NZXGBXBICYJMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.089693256
• LogD (pH = 7.4): 1.862677
• Log P: 2.6703558
• 摩尔折射率: 97.7499 cm^3
• 极化性: 37.431843 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4