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

• ChemBase编号: 323684
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(csc1CC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-16-19-14(11-22-16)10-18-17(20)13-7-8-21-15-6-4-3-5-12(15)9-13/h3-6,11,13H,2,7-10H2,1H3,(H,18,20)
• InChIKey: ICWBKBUMXDEODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.894169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6716437
• LogD (pH = 7.4): 2.672407
• Log P: 2.6724167
• 摩尔折射率: 86.358 cm^3
• 极化性: 33.507442 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: 2.53
• LOG S: -3.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4