6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one

• ChemBase编号: 342393
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C2CCN(CC2)C(C)C)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C23H40N4O3/c1-16(2)11-27-13-21(29-15-22-18(5)24-30-19(22)6)12-26(14-23(27)28)20-7-9-25(10-8-20)17(3)4/h16-17,20-21H,7-15H2,1-6H3
• InChIKey: OHHKPTGKAUNBMC-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-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-(1-isopropylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-(1-isopropyl-4-piperidinyl)-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): -2.1552353
• LogD (pH = 7.4): -0.62936413
• Log P: 1.6142712
• 摩尔折射率: 120.5915 cm^3
• 极化性: 46.481148 Å^3
• 极化表面积: 62.05 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: 3.15
• LOG S: -0.95
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5