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

• ChemBase编号: 423027
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C(=O)CCc2nccnc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)10-26-11-19(30-14-20-16(3)25-31-17(20)4)12-27(13-22(26)29)21(28)6-5-18-9-23-7-8-24-18/h7-9,15,19H,5-6,10-14H2,1-4H3
• InChIKey: QBNXESKEKBGPOH-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-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-[3-(2-pyrazinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.446163
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24158381
• LogD (pH = 7.4): -0.24154447
• Log P: -0.24154398
• 摩尔折射率: 114.8295 cm^3
• 极化性: 44.018963 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.97
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 7