4-(2-chloropyridine-4-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 584428
• 分子式: C26H25ClFN3O4
• 平均质量: 497.9458032
• 单一同位素质量: 497.1517622
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C26H25ClFN3O4/c1-34-21-8-6-18(7-9-21)13-30-14-22(35-17-20-4-2-3-5-23(20)28)15-31(16-25(30)32)26(33)19-10-11-29-24(27)12-19/h2-12,22H,13-17H2,1H3
• InChIKey: RJNFHJBDUVOKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloropyridine-4-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-chloropyridine-4-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-(2-chloroisonicotinoyl)-6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388613
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2714236
• LogD (pH = 7.4): 3.271424
• Log P: 3.271424
• 摩尔折射率: 130.9887 cm^3
• 极化性: 49.682076 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.93
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6