6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 627122
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccnc1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)9-25-12-19(27-14-20-16(3)23-28-17(20)4)11-24(13-21(25)26)10-18-6-5-7-22-8-18/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: UTGZPNTVRMYWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-(3-pyridinylmethyl)-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): 0.6472189
• LogD (pH = 7.4): 1.3011332
• Log P: 1.3208828
• 摩尔折射率: 108.4287 cm^3
• 极化性: 41.491413 Å^3
• 极化表面积: 71.7 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: 2.76
• LOG S: -1.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6