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

• ChemBase编号: 632360
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)Cl)c1nc(C)cnc1C
• InChI: InChI=1S/C23H24ClN3O2/c1-15-12-25-16(2)22(26-15)18-10-19-14-27(13-17-5-4-6-20(24)9-17)7-8-29-23(19)21(11-18)28-3/h4-6,9-12H,7-8,13-14H2,1-3H3
• InChIKey: GUYPMZVHHNODQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-chlorobenzyl)-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4611552
• LogD (pH = 7.4): 3.5492325
• Log P: 3.616764
• 摩尔折射率: 114.6089 cm^3
• 极化性: 45.827934 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.8
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3