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

• ChemBase编号: 398036
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1nc([nH]c1CNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C21H23N5O2/c1-15-23-20(25-24-15)11-22-21(27)14-26-12-17-9-5-6-10-18(17)28-19(13-26)16-7-3-2-4-8-16/h2-10,19H,11-14H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: VGCMTRNLIRATPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.337422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.119580865
• LogD (pH = 7.4): 1.0183653
• Log P: 1.1061859
• 摩尔折射率: 107.7325 cm^3
• 极化性: 40.93756 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.95
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5