1-(4-chloro-3-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 633243
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(c(cc1)Cl)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H22ClN3O/c1-14-12-16(4-5-18(14)20)19(24)23-9-3-8-22(10-11-23)17-6-7-21-15(2)13-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: JIMHCTOOOBRBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-3-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(4-chloro-3-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): 1.6526649
• LogD (pH = 7.4): 1.8476126
• Log P: 3.1006017
• 摩尔折射率: 98.6244 cm^3
• 极化性: 36.86758 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: 2.79
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2