1-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1,4-diazepane

• ChemBase编号: 627284
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-15-14-16(4-9-19(15)25-2)20(24)23-11-3-10-22(12-13-23)18-7-5-17(21)6-8-18/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: NDOMJHDGBNNBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5441995
• LogD (pH = 7.4): 3.5675833
• Log P: 3.56789
• 摩尔折射率: 98.0646 cm^3
• 极化性: 36.315044 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3