1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 552516
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C19H22FN3O/c1-14-4-5-16(20)13-18(14)19(24)23-9-3-8-22(10-11-23)17-6-7-21-15(2)12-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: KYDHQRIZFJLJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1913222
• LogD (pH = 7.4): 1.3862698
• Log P: 2.6392589
• 摩尔折射率: 94.036 cm^3
• 极化性: 34.66003 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2