6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

• ChemBase编号: 743627
• 分子式: C26H30FN5O4
• 平均质量: 495.5459032
• 单一同位素质量: 495.22818269
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C26H30FN5O4/c1-35-22-10-8-20(9-11-22)13-30-14-23(36-17-21-5-2-3-6-24(21)27)15-31(16-26(30)34)25(33)7-4-12-32-19-28-18-29-32/h2-3,5-6,8-11,18-19,23H,4,7,12-17H2,1H3
• InChIKey: UYGZXHUDNYOKSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40136
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7520442
• LogD (pH = 7.4): 1.7522863
• Log P: 1.7522893
• 摩尔折射率: 143.6398 cm^3
• 极化性: 50.309708 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.42
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9