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

• ChemBase编号: 737425
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-18-12-14-11-15(4-5-17(14)21-18)20-19(25)23-7-2-6-22(8-9-23)13-16-3-1-10-26-16/h1,3-5,10-11H,2,6-9,12-13H2,(H,20,25)(H,21,24)
• InChIKey: OCLXSNUKTPTTPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44666597
• LogD (pH = 7.4): 1.3105731
• Log P: 1.968001
• 摩尔折射率: 105.336 cm^3
• 极化性: 38.756016 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3