4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 373520
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: N1(C(=O)CN(Cc2c3OCOc3ccc2)CC(C1)OCc1ccncc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H27N5O4/c1-27-10-19(9-26-27)11-29-14-21(31-16-18-5-7-25-8-6-18)13-28(15-23(29)30)12-20-3-2-4-22-24(20)33-17-32-22/h2-10,21H,11-17H2,1H3
• InChIKey: VSEFKRHBLHWXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1,3-benzodioxol-4-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.36870623
• LogD (pH = 7.4): 1.1346893
• Log P: 1.1566694
• 摩尔折射率: 132.7842 cm^3
• 极化性: 47.092205 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -0.86
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7