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

• ChemBase编号: 660851
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: n1c(scc1)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nccs1
• InChI: InChI=1S/C16H18N2O2S/c19-16(18-7-5-15-17-8-10-21-15)13-6-9-20-14-4-2-1-3-12(14)11-13/h1-4,8,10,13H,5-7,9,11H2,(H,18,19)
• InChIKey: BRDYMQXQHOMKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0771391
• LogD (pH = 7.4): 2.0775187
• Log P: 2.0775235
• 摩尔折射率: 81.839 cm^3
• 极化性: 31.75251 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.52
• LOG S: -3.56
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4