6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 476240
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C25H34N4O3/c1-17(2)10-29-14-21(31-16-23-18(3)26-32-19(23)4)13-28(15-25(29)30)12-20-11-27(5)24-9-7-6-8-22(20)24/h6-9,11,17,21H,10,12-16H2,1-5H3
• InChIKey: RNKGYAICVOLXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2554346
• LogD (pH = 7.4): 2.684564
• Log P: 2.8609934
• 摩尔折射率: 126.5688 cm^3
• 极化性: 49.34013 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.04
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6