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

• ChemBase编号: 564617
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cnc(nc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)19-14-25(12-17-10-23-21(28-3)24-11-17)9-8-20(27)26(19)13-16-4-6-18(22)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3
• InChIKey: LZSWUSJOMWFIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.3482 cm^3
• 极化性: 40.74376 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2005298
• LogD (pH = 7.4): 2.6686616
• Log P: 2.867373

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.96