6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 737800
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N1(C(=O)CN(CC(C1)OCc1c(F)cccc1)Cc1nc(ccc1)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H30FN3O2/c1-17(2)11-27-14-21(29-16-19-8-4-5-10-22(19)24)13-26(15-23(27)28)12-20-9-6-7-18(3)25-20/h4-10,17,21H,11-16H2,1-3H3
• InChIKey: SWXQYTILVCZBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5688577
• LogD (pH = 7.4): 2.9724412
• Log P: 2.9809499
• 摩尔折射率: 111.5312 cm^3
• 极化性: 43.389748 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -2.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6