7-(2,6-dimethoxyphenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 423143
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H27N3O5/c1-15-11-18(26(2)25-15)24(28)27-9-10-32-23-17(14-27)12-16(13-21(23)31-5)22-19(29-3)7-6-8-20(22)30-4/h6-8,11-13H,9-10,14H2,1-5H3
• InChIKey: ZVZITZGSXFUQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.319839
• LogD (pH = 7.4): 2.3199565
• Log P: 2.319958
• 摩尔折射率: 131.9348 cm^3
• 极化性: 47.065136 Å^3
• 极化表面积: 75.05 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: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.79
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 2