1-[(4-fluorophenyl)methyl]-4-(2-methoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 451019
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)20-15-26(22(27)19-6-4-11-24-21(19)28-3)13-5-12-25(20)14-17-7-9-18(23)10-8-17/h4,6-11,16,20H,5,12-15H2,1-3H3
• InChIKey: SPLXCJIQEVUVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(2-methoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(2-methoxypyridine-3-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(2-methoxy-3-pyridinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1868507
• LogD (pH = 7.4): 2.9389048
• Log P: 3.5686767
• 摩尔折射率: 108.7085 cm^3
• 极化性: 41.406986 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5