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

• ChemBase编号: 639448
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)OC)c1nc(C)cnc1C
• InChI: InChI=1S/C24H26FN3O3/c1-15-12-26-16(2)23(27-15)18-9-19-14-28(7-8-31-24(19)22(10-18)30-4)13-17-5-6-20(29-3)11-21(17)25/h5-6,9-12H,7-8,13-14H2,1-4H3
• InChIKey: XPQCPYUVPPUREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-4-(2-fluoro-4-methoxybenzyl)-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): 2.1361015
• LogD (pH = 7.4): 2.9646847
• Log P: 2.99775
• 摩尔折射率: 116.4837 cm^3
• 极化性: 46.125298 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.08
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 3