2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase编号: 601593
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H19N3O3S/c19-13-6-5-11(17-15(21)18-13)14(20)16-7-9-8-22-12-4-2-1-3-10(9)12/h8,11H,1-7H2,(H,16,20)(H2,17,18,19,21)
• InChIKey: WZQDBHFRCCLWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
• 别名: 2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.576285
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2717348
• LogD (pH = 7.4): 1.2717066
• Log P: 1.2717352
• 摩尔折射率: 82.188 cm^3
• 极化性: 31.341606 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.36
• LOG S: -2.71
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3