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

• ChemBase编号: 452253
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-22(26-21-11-5-7-16-6-1-2-8-18(16)21)12-13-23-27-28-24(30-23)14-17-15-25-20-10-4-3-9-19(17)20/h1-4,6,8-10,15,21,25H,5,7,11-14H2,(H,26,29)
• InChIKey: UVWISLYVNQOKSN-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-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.952389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.088779
• LogD (pH = 7.4): 3.088779
• Log P: 3.088779
• 摩尔折射率: 116.08 cm^3
• 极化性: 44.878277 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -6.05
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6