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

• ChemBase编号: 425395
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C23H27N3O4/c1-27-18-8-9-19(21(12-18)29-3)22-17(13-24-25-22)15-26-10-5-11-30-23-16(14-26)6-4-7-20(23)28-2/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,25)
• InChIKey: ZTMFLPVXGSTXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0114851
• LogD (pH = 7.4): 2.728543
• Log P: 3.2341251
• 摩尔折射率: 116.4141 cm^3
• 极化性: 45.911835 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3