1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 355090
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCN(CC1)Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28N4O2S/c1-25-15-19(23(24-25)18-5-6-21-22(14-18)29-12-11-28-21)16-26-7-3-8-27(10-9-26)17-20-4-2-13-30-20/h2,4-6,13-15H,3,7-12,16-17H2,1H3
• InChIKey: BCYPYDFMIXCZKL-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}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06263
• LogD (pH = 7.4): 1.6830453
• Log P: 3.4331446
• 摩尔折射率: 131.6437 cm^3
• 极化性: 47.608315 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.07
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5