N-[2-(5-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 603441
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: s1c(ccc1C)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21NO2S/c1-13-6-7-16(22-13)8-10-19-18(20)15-9-11-21-17-5-3-2-4-14(17)12-15/h2-7,15H,8-12H2,1H3,(H,19,20)
• InChIKey: DMHOMYFPEUZKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.640201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9559548
• LogD (pH = 7.4): 3.9559548
• Log P: 3.9559548
• 摩尔折射率: 89.4158 cm^3
• 极化性: 34.376957 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.6
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4