N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 342980
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C20H23N3O2S/c24-19-7-4-15-13-16(5-6-18(15)19)21-20(25)23-9-2-8-22(10-11-23)14-17-3-1-12-26-17/h1,3,5-6,12-13H,2,4,7-11,14H2,(H,21,25)
• InChIKey: JZQZNRNMLSYEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-oxo-2,3-dihydroinden-5-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.814453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33526674
• LogD (pH = 7.4): 2.089822
• Log P: 2.7325068
• 摩尔折射率: 105.4768 cm^3
• 极化性: 39.44195 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3