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

• ChemBase编号: 445004
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C28H30FN3O4/c1-35-24-9-6-22(7-10-24)16-31-17-25(36-20-23-4-2-3-5-26(23)29)18-32(19-28(31)34)27(33)11-8-21-12-14-30-15-13-21/h2-7,9-10,12-15,25H,8,11,16-20H2,1H3
• InChIKey: RMKDNGMHEIXDSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.401354
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7553706
• LogD (pH = 7.4): 2.8701952
• Log P: 2.8719363
• 摩尔折射率: 133.775 cm^3
• 极化性: 51.5932 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.15
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8