6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 340884
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-13-5-6-15(16(21)18-13)17(22)20-8-3-7-19(9-10-20)12-14-4-2-11-23-14/h2,4-6,11H,3,7-10,12H2,1H3,(H,18,21)
• InChIKey: GRABAQBAMAPYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.752192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4716438
• LogD (pH = 7.4): 0.29182437
• Log P: 0.99102104
• 摩尔折射率: 93.9723 cm^3
• 极化性: 34.933964 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: 0.56
• LOG S: -2.1
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3