4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 647066
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1(C(=O)c2c(F)cccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O4/c1-17(2)12-26-13-20(31-16-18-7-6-8-19(11-18)30-3)14-27(15-23(26)28)24(29)21-9-4-5-10-22(21)25/h4-11,17,20H,12-16H2,1-3H3
• InChIKey: VYSHBVMJRAIUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-(2-fluorobenzoyl)-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433338
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1847045
• LogD (pH = 7.4): 3.1847045
• Log P: 3.1847045
• 摩尔折射率: 116.4111 cm^3
• 极化性: 44.5407 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5