4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one

• ChemBase编号: 376940
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CCC(=O)N(Cc2cc(F)ccc2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C21H23FN2O3/c1-27-20(17-7-3-2-4-8-17)21(26)23-11-10-19(25)24(13-12-23)15-16-6-5-9-18(22)14-16/h2-9,14,20H,10-13,15H2,1H3
• InChIKey: GHSWFJVTBPMOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[methoxy(phenyl)acetyl]-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): 2.2304273
• LogD (pH = 7.4): 2.2304273
• Log P: 2.2304273
• 摩尔折射率: 100.3302 cm^3
• 极化性: 38.540638 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4