9-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 428014
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(nn1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H29N3O4/c1-16-17(2)22(29-3)8-6-18(16)14-28-10-11-32-25-20(15-28)12-19(13-23(25)30-4)21-7-9-24(31-5)27-26-21/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: OEIXZHSRWRKOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methoxy-2,3-dimethylbenzyl)-7-(6-methoxy-3-pyridazinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.346964
• LogD (pH = 7.4): 3.96501
• Log P: 4.2938395
• 摩尔折射率: 125.9636 cm^3
• 极化性: 49.013313 Å^3
• 极化表面积: 65.94 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: 4.25
• LOG S: -4.11
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3