4-[(4-fluorophenyl)methyl]-1-(2-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 440667
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(CN(C(=O)c2c(nccc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccnc1C)C
• InChI: InChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)19-5-4-11-24-16(19)3)12-10-21(27)26(20)13-17-6-8-18(23)9-7-17/h4-9,11,15,20H,10,12-14H2,1-3H3
• InChIKey: KRFOPOMDHKJNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methylpyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4955213
• LogD (pH = 7.4): 2.5394695
• Log P: 2.540062
• 摩尔折射率: 106.0384 cm^3
• 极化性: 40.342316 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4