7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 759491
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)c2ccc(cc2)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O3/c1-15-5-7-18(8-6-15)24(28)27-9-10-30-23-20(14-27)11-19(12-21(23)29-4)22-17(3)25-13-16(2)26-22/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: MZGOIPWSZNTSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(4-methylbenzoyl)-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): 2.8827057
• LogD (pH = 7.4): 2.882736
• Log P: 2.8827364
• 摩尔折射率: 115.1744 cm^3
• 极化性: 45.194626 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.48
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2