N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 394639
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)cc(cc2)OC)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-4-23(11-17-20-18(26-21-17)12-5-6-12)19(24)16-9-13-7-8-14(25-3)10-15(13)22(16)2/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: BZHVKDGANBTGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5460198
• LogD (pH = 7.4): 2.5460198
• Log P: 2.5460198
• 摩尔折射率: 98.5816 cm^3
• 极化性: 37.596626 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.55
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6