5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 544567
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(ncnn1CC)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ncnn1CC
• InChI: InChI=1S/C16H22N4O2/c1-3-20-15(17-12-18-20)11-19-8-5-9-22-16-13(10-19)6-4-7-14(16)21-2/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: NLVAVGUEFZONIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7582326
• LogD (pH = 7.4): 1.3662492
• Log P: 1.3835227
• 摩尔折射率: 97.1892 cm^3
• 极化性: 32.649956 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.03
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4