4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 386046
• 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)c2nc(ccc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)19-6-4-5-16(3)24-19)12-11-21(27)26(20)13-17-7-9-18(23)10-8-17/h4-10,15,20H,11-14H2,1-3H3
• InChIKey: IJRDBBAHGBXBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(6-methylpyridine-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(6-methylpyridin-2-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): 2.9258249
• LogD (pH = 7.4): 2.9259112
• Log P: 2.9259121
• 摩尔折射率: 105.6664 cm^3
• 极化性: 40.346645 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: 2.43
• LOG S: -4.07
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4