4-[2-(3,5-difluorophenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 450771
• 分子式: C27H27F2N3O4
• 平均质量: 495.5177864
• 单一同位素质量: 495.1969628
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C27H27F2N3O4/c1-35-24-7-4-5-19(11-24)18-36-25-15-31(14-23-6-2-3-8-30-23)27(34)17-32(16-25)26(33)12-20-9-21(28)13-22(29)10-20/h2-11,13,25H,12,14-18H2,1H3
• InChIKey: ZKLDVLJEUNUVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-difluorophenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,5-difluorophenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(3,5-difluorophenyl)acetyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.385092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6338575
• LogD (pH = 7.4): 2.6513138
• Log P: 2.6515415
• 摩尔折射率: 128.8682 cm^3
• 极化性: 49.466866 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.26
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7