3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyethyl)-N-(propan-2-yl)propanamide

• ChemBase编号: 444157
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24(10-11-26-3)20(25)9-8-18-22-23-19(27-18)12-15-13-21-17-7-5-4-6-16(15)17/h4-7,13-14,21H,8-12H2,1-3H3
• InChIKey: RQMRQAFLYHMDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyethyl)-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-isopropyl-N-(2-methoxyethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-isopropyl-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3255965
• LogD (pH = 7.4): 1.3255966
• Log P: 1.3255966
• 摩尔折射率: 104.3932 cm^3
• 极化性: 40.46367 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.47
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7