N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 774889
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(n(nc1)C)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCc1ncnn1C
• InChI: InChI=1S/C16H21N5O2/c1-20-15(18-12-19-20)6-7-17-16(22)11-21-8-9-23-14-5-3-2-4-13(14)10-21/h2-5,12H,6-11H2,1H3,(H,17,22)
• InChIKey: FEXJKFCRQQDGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)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-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.037955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6555629
• LogD (pH = 7.4): 0.21859685
• Log P: 0.25615585
• 摩尔折射率: 98.6149 cm^3
• 极化性: 33.194557 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.78
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5