methyl 3-[4-(2-chloro-4-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 525749
• 分子式: C24H26ClFN2O6
• 平均质量: 492.9244432
• 单一同位素质量: 492.14634246
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C24H26ClFN2O6/c1-32-18-5-3-4-16(10-18)15-34-19-12-27(9-8-23(30)33-2)22(29)14-28(13-19)24(31)20-7-6-17(26)11-21(20)25/h3-7,10-11,19H,8-9,12-15H2,1-2H3
• InChIKey: XTSORAAQAHHLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(2-chloro-4-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(2-chloro-4-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-{4-(2-chloro-4-fluorobenzoyl)-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 18.430676
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4053361
• LogD (pH = 7.4): 2.4053361
• Log P: 2.4053361
• 摩尔折射率: 123.0248 cm^3
• 极化性: 47.331352 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.21
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7