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

• ChemBase编号: 733620
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1ccncc1)C
• InChI: InChI=1S/C21H26FN3O/c1-16(2)20-15-24(13-18-7-10-23-11-8-18)12-9-21(26)25(20)14-17-3-5-19(22)6-4-17/h3-8,10-11,16,20H,9,12-15H2,1-2H3
• InChIKey: XAXVWVKYZQRWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyridin-4-ylmethyl)-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): 0.6147475
• LogD (pH = 7.4): 2.376742
• Log P: 3.0520961
• 摩尔折射率: 101.1178 cm^3
• 极化性: 39.087505 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5