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

• ChemBase编号: 708273
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N3O2/c1-16-14-22-8-7-19(16)23-9-4-10-24(12-11-23)21(25)18-13-17-5-2-3-6-20(17)26-15-18/h2-3,5-8,14,18H,4,9-13,15H2,1H3
• InChIKey: MHWPDIXEYUDUAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4285759
• LogD (pH = 7.4): 1.4887743
• Log P: 2.4130416
• 摩尔折射率: 102.4316 cm^3
• 极化性: 38.923016 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: 2.83
• LOG S: -4.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2