6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 633915
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)C)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C27H31FN4O4/c1-20-29-12-14-30(20)13-11-26(33)32-17-24(36-19-22-5-3-4-6-25(22)28)16-31(27(34)18-32)15-21-7-9-23(35-2)10-8-21/h3-10,12,14,24H,11,13,15-19H2,1-2H3
• InChIKey: OQJCOGFNCSOKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(2-methylimidazol-1-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93808854
• LogD (pH = 7.4): 1.7068442
• Log P: 1.9505585
• 摩尔折射率: 133.0995 cm^3
• 极化性: 51.09402 Å^3
• 极化表面积: 76.9 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: 4.3
• LOG S: -2.94
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8