4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 649192
• 分子式: C25H32ClN5O3
• 平均质量: 486.00628
• 单一同位素质量: 485.21936759
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(Cc2n(c3ncc(cc3)Cl)ccc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccn1c1ccc(cn1)Cl)C
• InChI: InChI=1S/C25H32ClN5O3/c1-17(2)11-30-14-22(33-16-23-18(3)28-34-19(23)4)13-29(15-25(30)32)12-21-6-5-9-31(21)24-8-7-20(26)10-27-24/h5-10,17,22H,11-16H2,1-4H3
• InChIKey: XLHZNAZTALUQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-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): 2.652345
• LogD (pH = 7.4): 3.3763995
• Log P: 3.4009047
• 摩尔折射率: 143.1769 cm^3
• 极化性: 50.6903 Å^3
• 极化表面积: 76.63 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: 4.74
• LOG S: -3.55
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7