1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 359337
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-16-15-18(9-10-22-16)23-11-4-12-24(14-13-23)21(25)20-8-7-17-5-2-3-6-19(17)26-20/h2-3,5-6,9-10,15,20H,4,7-8,11-14H2,1H3
• InChIKey: ZESRSKHXJMEUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.60859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8943415
• LogD (pH = 7.4): 1.0892888
• Log P: 2.342278
• 摩尔折射率: 101.7259 cm^3
• 极化性: 38.92258 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2