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

• ChemBase编号: 709622
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c1-17(2)21-16-25(15-19-6-4-5-7-22(19)28-3)13-12-23(27)26(21)14-18-8-10-20(24)11-9-18/h4-11,17,21H,12-16H2,1-3H3
• InChIKey: RNCBUDWWKGSGPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6630929
• LogD (pH = 7.4): 3.4250546
• Log P: 4.1120973
• 摩尔折射率: 109.7379 cm^3
• 极化性: 42.50438 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6