N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 518420
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(c(ccs1)C)CN(C(=O)CN1CCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C15H25N3OS/c1-13-5-10-20-14(13)11-17(3)15(19)12-18-7-4-6-16(2)8-9-18/h5,10H,4,6-9,11-12H2,1-3H3
• InChIKey: WKTOKYCECNFIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6165707
• LogD (pH = 7.4): 0.12214891
• Log P: 1.3664175
• 摩尔折射率: 85.1475 cm^3
• 极化性: 32.68249 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4