3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 567289
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O3/c29-24(28-13-14-30-21-8-4-1-5-18(21)16-28)12-11-23-27-26-22(31-23)10-9-17-15-25-20-7-3-2-6-19(17)20/h1-8,15,25H,9-14,16H2
• InChIKey: JRAASSIGOOXKGZ-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}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 4-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4390345
• LogD (pH = 7.4): 2.4390347
• Log P: 2.4390347
• 摩尔折射率: 117.8901 cm^3
• 极化性: 45.55051 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -5.52
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6