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

• ChemBase编号: 596933
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O3/c1-26(12-11-17-6-4-5-13-28-17)22(27)10-9-20-24-25-21(29-20)14-16-15-23-19-8-3-2-7-18(16)19/h2-3,7-8,15,17,23H,4-6,9-14H2,1H3
• InChIKey: OPYSOWQDBXHAGT-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-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]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): 1.5223064
• LogD (pH = 7.4): 1.5223066
• Log P: 1.5223066
• 摩尔折射率: 111.9034 cm^3
• 极化性: 43.418007 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.71
• LOG S: -5.16
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8