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

• ChemBase编号: 408055
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)CCN(CC(=O)N2CCOCC2)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H30FN3O3/c1-16(2)19-14-23(15-21(27)24-9-11-28-12-10-24)8-7-20(26)25(19)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3
• InChIKey: PRWPPPBGJNTGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-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): -0.23464814
• LogD (pH = 7.4): 1.241483
• Log P: 1.4451878
• 摩尔折射率: 105.4368 cm^3
• 极化性: 40.815323 Å^3
• 极化表面积: 53.09 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: 2.68
• LOG S: -4.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5