1-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 349714
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-18-12-14(5-6-16(18)21)17(22)20-8-3-7-19(9-10-20)13-15-4-2-11-23-15/h2,4-6,11-12H,3,7-10,13H2,1H3
• InChIKey: DOMADXZOPTVDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6022607
• LogD (pH = 7.4): 0.16137423
• Log P: 0.8604352
• 摩尔折射率: 92.9748 cm^3
• 极化性: 34.933964 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.32
• LOG S: -3.2
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3