1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 744093
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)OC)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccc(cc1)C)c1nc(C)cnc1C
• InChI: InChI=1S/C26H29N3O3/c1-17-5-7-20(8-6-17)9-10-24(30)29-11-12-32-26-22(16-29)13-21(14-23(26)31-4)25-19(3)27-15-18(2)28-25/h5-8,13-15H,9-12,16H2,1-4H3
• InChIKey: AWFXFYAGRWROQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[3-(4-methylphenyl)propanoyl]-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): 3.3074398
• LogD (pH = 7.4): 3.30747
• Log P: 3.3074706
• 摩尔折射率: 123.8268 cm^3
• 极化性: 49.10341 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.66
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4