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

• ChemBase编号: 332854
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O3/c31-23(28-18-26(12-14-32-15-13-26)20-6-2-1-3-7-20)10-11-24-29-30-25(33-24)16-19-17-27-22-9-5-4-8-21(19)22/h1-9,17,27H,10-16,18H2,(H,28,31)
• InChIKey: UDTQGZSNHZKVEK-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-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.199085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3091047
• LogD (pH = 7.4): 2.3091047
• Log P: 2.3091047
• 摩尔折射率: 127.0722 cm^3
• 极化性: 49.32895 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -5.72
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8