1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 695760
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N4O3/c1-21-11-14(12-22-6-4-17(23)19-5-7-22)18(20-21)13-2-3-15-16(10-13)25-9-8-24-15/h2-3,10-11H,4-9,12H2,1H3,(H,19,23)
• InChIKey: RXEXTHQUDIRPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.107025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6873949
• LogD (pH = 7.4): 0.083168164
• Log P: 0.8489154
• 摩尔折射率: 104.7596 cm^3
• 极化性: 37.201694 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3