1-(4-fluoro-3-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 586593
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H23FN2O/c1-15-6-3-4-7-19(15)22-10-5-11-23(13-12-22)20(24)17-8-9-18(21)16(2)14-17/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: CAAGGFVYIVSIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(4-fluoro-3-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.112288
• LogD (pH = 7.4): 4.237134
• Log P: 4.2389827
• 摩尔折射率: 96.6426 cm^3
• 极化性: 35.552418 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2