4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 542533
• 分子式: C22H30FN5O3
• 平均质量: 431.5037032
• 单一同位素质量: 431.23326807
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)Cn1nc(nc1C)C)C
• InChI: InChI=1S/C22H30FN5O3/c1-15(2)9-26-10-19(31-14-18-7-5-6-8-20(18)23)11-27(12-21(26)29)22(30)13-28-17(4)24-16(3)25-28/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: QVWGRIDJVJFCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(2-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443907
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.66406
• LogD (pH = 7.4): 1.6648543
• Log P: 1.6648644
• 摩尔折射率: 125.9189 cm^3
• 极化性: 43.581104 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.26
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6