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

• ChemBase编号: 508979
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1(c(nnc1)SCCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C16H20N4O2S/c1-20-11-18-19-16(20)23-9-7-17-15(21)13-6-8-22-14-5-3-2-4-12(14)10-13/h2-5,11,13H,6-10H2,1H3,(H,17,21)
• InChIKey: MOBGYXKFHAWHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-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-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(4-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: 15.169636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3832004
• LogD (pH = 7.4): 1.3833336
• Log P: 1.3833354
• 摩尔折射率: 92.5837 cm^3
• 极化性: 34.75303 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5