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

• ChemBase编号: 409647
• 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)C)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H23FN2O/c1-15-8-9-17(14-18(15)21)20(24)23-11-5-10-22(12-13-23)19-7-4-3-6-16(19)2/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: PFDMZLMLDZQHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(3-fluoro-4-methylbenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(3-fluoro-4-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: 35.55301 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: 3.26
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2