N-ethyl-5-methoxy-1,2-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 541235
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)n(c2c1cc(OC)cc2)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-6-22(10-16-19-12(3)25-20-16)18(23)17-11(2)21(4)15-8-7-13(24-5)9-14(15)17/h7-9H,6,10H2,1-5H3
• InChIKey: PVTLMROVLPKYJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.11172
• LogD (pH = 7.4): 2.11172
• Log P: 2.11172
• 摩尔折射率: 96.4546 cm^3
• 极化性: 36.40502 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5