N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 481636
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(n(nnn1)C)SCCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N6O2S/c1-20-15(17-18-19-20)24-9-6-16-14(22)11-21-7-8-23-13-5-3-2-4-12(13)10-21/h2-5H,6-11H2,1H3,(H,16,22)
• InChIKey: NVYVBKVPYUEKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.115702786
• LogD (pH = 7.4): 0.6981925
• Log P: 0.7141316
• 摩尔折射率: 105.8994 cm^3
• 极化性: 35.438026 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6