1-(2-methylpyridin-4-yl)-4-[4-(propan-2-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 835862
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)18-5-7-19(8-6-18)21(25)24-12-4-11-23(13-14-24)20-9-10-22-17(3)15-20/h5-10,15-16H,4,11-14H2,1-3H3
• InChIKey: HKNWKQIZJIRTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[4-(propan-2-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(4-isopropylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(4-isopropylbenzoyl)-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): 1.780208
• LogD (pH = 7.4): 1.9751557
• Log P: 3.2281446
• 摩尔折射率: 102.9692 cm^3
• 极化性: 38.687023 Å^3
• 极化表面积: 36.44 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: 2.9
• LOG S: -4.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3