2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 616462
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1nc([nH]c1CCNC(=O)CN1Cc2c(OC(C1)CC)cc(cc2)Cl)C
• Canonical SMILES: CCC1CN(CC(=O)NCCc2nnc([nH]2)C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C18H24ClN5O2/c1-3-15-10-24(9-13-4-5-14(19)8-16(13)26-15)11-18(25)20-7-6-17-21-12(2)22-23-17/h4-5,8,15H,3,6-7,9-11H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: DWPQDHNQHYCFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.657019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51014775
• LogD (pH = 7.4): 1.0854596
• Log P: 1.1021006
• 摩尔折射率: 101.8967 cm^3
• 极化性: 38.778194 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.79
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5