N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 359044
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1ccc(s1)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-3-4-11(23-10)9-18(7-8-22-2)14(20)12-5-6-13(19)17-15(21)16-12/h3-4,12H,5-9H2,1-2H3,(H2,16,17,19,21)
• InChIKey: NSIKQKGYIPVIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.554517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.642042
• LogD (pH = 7.4): 0.6420123
• Log P: 0.6420424
• 摩尔折射率: 85.5483 cm^3
• 极化性: 32.87483 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6