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

• ChemBase编号: 842141
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1C)SCCNC(=O)C1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCOc3c(C2)cccc3)nnc1C
• InChI: InChI=1S/C18H24N4O2S/c1-3-22-13(2)20-21-18(22)25-11-9-19-17(23)15-8-10-24-16-7-5-4-6-14(16)12-15/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)
• InChIKey: AFQGLXPYSCTGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.307364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8627555
• LogD (pH = 7.4): 1.8632023
• Log P: 1.863208
• 摩尔折射率: 101.773 cm^3
• 极化性: 38.349667 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6