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

• ChemBase编号: 709144
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1OC)c1nc(C)cnc1C
• InChI: InChI=1S/C25H29N3O4/c1-16-13-26-17(2)24(27-16)18-10-20-15-28(8-9-32-25(20)23(12-18)31-5)14-19-11-21(29-3)6-7-22(19)30-4/h6-7,10-13H,8-9,14-15H2,1-5H3
• InChIKey: RAZWVCVMPBJLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5309858
• LogD (pH = 7.4): 2.628151
• Log P: 2.697377
• 摩尔折射率: 122.7305 cm^3
• 极化性: 48.99867 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: 3.87
• LOG S: -3.73
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3