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

• ChemBase编号: 572408
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H27N3O2/c1-5-22-15(3)17(14(2)20-22)13-21-10-7-11-24-19-16(12-21)8-6-9-18(19)23-4/h6,8-9H,5,7,10-13H2,1-4H3
• InChIKey: AZBLOOWHGYIZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06391148
• LogD (pH = 7.4): 1.7918386
• Log P: 2.3278074
• 摩尔折射率: 108.4293 cm^3
• 极化性: 37.049675 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.97
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4