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

• ChemBase编号: 728875
• 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)c1ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)19-15-26(22(27)21-20(28-3)6-4-11-24-21)13-5-12-25(19)14-17-7-9-18(23)10-8-17/h4,6-11,16,19H,5,12-15H2,1-3H3
• InChIKey: MITSYPYACQIFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(3-methoxypyridine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(3-methoxypyridine-2-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-methoxy-2-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): 1.0036639
• LogD (pH = 7.4): 2.7511866
• Log P: 3.3600695
• 摩尔折射率: 108.023 cm^3
• 极化性: 41.408897 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: 3.46
• LOG S: -4.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5