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

• ChemBase编号: 777953
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3S/c1-12-5-6-14(26-12)11-22(10-13-4-2-3-9-19-13)17(24)15-7-8-16(23)21-18(25)20-15/h2-6,9,15H,7-8,10-11H2,1H3,(H2,20,21,23,25)
• InChIKey: LYRRHJMZCXXARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2596194
• LogD (pH = 7.4): 1.2770268
• Log P: 1.2772905
• 摩尔折射率: 96.4383 cm^3
• 极化性: 37.13269 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.22
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5