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

• ChemBase编号: 624947
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nccc(c1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)21-15-25(14-19-12-20(28-3)8-10-24-19)11-9-22(27)26(21)13-17-4-6-18(23)7-5-17/h4-8,10,12,16,21H,9,11,13-15H2,1-3H3
• InChIKey: FFJNGUJBBCOULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7056725
• LogD (pH = 7.4): 2.8858628
• Log P: 2.9758966
• 摩尔折射率: 107.0588 cm^3
• 极化性: 41.609627 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6