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

• ChemBase编号: 648303
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCSc1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C18H20N2O2S/c21-18(20-10-12-23-17-7-3-4-9-19-17)15-8-11-22-16-6-2-1-5-14(16)13-15/h1-7,9,15H,8,10-13H2,(H,20,21)
• InChIKey: CXQBKLVNDOAWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9275448
• LogD (pH = 7.4): 2.9310708
• Log P: 2.931116
• 摩尔折射率: 93.1993 cm^3
• 极化性: 36.12845 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: 2.82
• LOG S: -4.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5