2-(2H-1,3-benzodioxol-5-yl)-N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]azepan-4-yl}acetamide

• ChemBase编号: 406635
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(n(nc1)C)C)CN1CCC(NC(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NC1CCCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-17(12-22-24(15)2)13-25-8-3-4-18(7-9-25)23-21(26)11-16-5-6-19-20(10-16)28-14-27-19/h5-6,10,12,18H,3-4,7-9,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: OZARJHWSMCBPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]azepan-4-yl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{1-[(1,5-dimethylpyrazol-4-yl)methyl]azepan-4-yl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-azepanyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.205316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3871769
• LogD (pH = 7.4): 0.34983715
• Log P: 1.5470244
• 摩尔折射率: 118.6128 cm^3
• 极化性: 41.300724 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5