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

• ChemBase编号: 361810
• 分子式: C18H22N2O2S2
• 平均质量: 362.50948
• 单一同位素质量: 362.11226995
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OCC1)cccc2)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2S2/c1-23-12-17-20-15(11-24-17)6-8-19-18(21)14-7-9-22-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10,12H2,1H3,(H,19,21)
• InChIKey: KUFBVODOAIPMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8223689
• LogD (pH = 7.4): 2.822467
• Log P: 2.8224683
• 摩尔折射率: 98.9107 cm^3
• 极化性: 38.493263 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6