7-(2,3-dimethoxyphenyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 709515
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H29N3O4/c1-16-19(13-26(2)25-16)15-27-9-10-31-23-18(14-27)11-17(12-22(23)29-4)20-7-6-8-21(28-3)24(20)30-5/h6-8,11-13H,9-10,14-15H2,1-5H3
• InChIKey: AISXLSDNJKZLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.533246
• LogD (pH = 7.4): 2.8976464
• Log P: 3.0433612
• 摩尔折射率: 131.7282 cm^3
• 极化性: 47.58869 Å^3
• 极化表面积: 57.98 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: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 3