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

• ChemBase编号: 595414
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nnc(o1)CC)CN(C(=O)C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-3-14-17-18-15(21-14)10-19(2)16(20)13-8-11-6-4-5-7-12(11)9-13/h4-7,13H,3,8-10H2,1-2H3
• InChIKey: ZGWNXLHKNIVADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4467652
• LogD (pH = 7.4): 1.4467653
• Log P: 1.4467653
• 摩尔折射率: 80.7275 cm^3
• 极化性: 30.168913 Å^3
• 极化表面积: 59.23 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: 0.05
• LOG S: -2.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3