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

• ChemBase编号: 757562
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OCC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13(2)19-21-16(12-24-19)7-9-20-18(22)15-8-10-23-17-6-4-3-5-14(17)11-15/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,22)
• InChIKey: FZFLDMZGXYNZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4512308
• LogD (pH = 7.4): 3.4524007
• Log P: 3.4524157
• 摩尔折射率: 95.6319 cm^3
• 极化性: 37.18588 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5