methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate

• ChemBase编号: 429485
• 分子式: C22H31FN2O5
• 平均质量: 422.4903432
• 单一同位素质量: 422.22170032
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C22H31FN2O5/c1-16(2)11-24-12-18(30-15-17-7-4-5-8-19(17)23)13-25(14-21(24)27)20(26)9-6-10-22(28)29-3/h4-5,7-8,16,18H,6,9-15H2,1-3H3
• InChIKey: ONCNGCYUZKFPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• 别名: methyl 5-{6-[(2-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate

理论计算性质

JChem

• 摩尔折射率: 109.5408 cm^3
• 极化性: 42.673355 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 19.44617
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9035269
• LogD (pH = 7.4): 1.9035269
• Log P: 1.9035269

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.28