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

• ChemBase编号: 366779
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O2/c30-23(27-22-11-5-7-17-6-1-2-8-19(17)22)13-15-25-29-28-24(31-25)14-12-18-16-26-21-10-4-3-9-20(18)21/h1-4,6,8-10,16,22,26H,5,7,11-15H2,(H,27,30)
• InChIKey: BMSWWFVUPDAWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.050789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5333476
• LogD (pH = 7.4): 3.5333476
• Log P: 3.5333476
• 摩尔折射率: 120.681 cm^3
• 极化性: 46.645676 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -6.54
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7