6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 329107
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)OCc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5O3/c1-15(2)27-12-18(29-14-21-23-16(3)30-24-21)11-26(13-22(27)28)10-17-9-25(4)20-8-6-5-7-19(17)20/h5-9,15,18H,10-14H2,1-4H3
• InChIKey: DGKGSRXZENZXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-[(1-methylindol-3-yl)methyl]-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(1-methyl-1H-indol-3-yl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46381998
• LogD (pH = 7.4): 1.983836
• Log P: 2.2164676
• 摩尔折射率: 115.3763 cm^3
• 极化性: 44.864136 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.97
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5