4-(5-methylthiophene-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 424856
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-14-6-7-16(22-14)17(20)19-10-5-11-21-15(13-19)12-18-8-3-2-4-9-18/h6-7,15H,2-5,8-13H2,1H3
• InChIKey: RWAIELDLSYTRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylthiophene-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-methylthiophene-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(5-methyl-2-thienyl)carbonyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2609269
• LogD (pH = 7.4): 1.4931648
• Log P: 2.6002173
• 摩尔折射率: 90.6472 cm^3
• 极化性: 34.618294 Å^3
• 极化表面积: 32.78 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: 2.36
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3