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

• ChemBase编号: 646587
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N3O5/c1-15-12-26-16(2)24(27-15)18-10-19-13-28(6-7-31-25(19)22(11-18)30-3)23(29)9-17-4-5-20-21(8-17)33-14-32-20/h4-5,8,10-12H,6-7,9,13-14H2,1-3H3
• InChIKey: JAZYDZWCNDEPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-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): 1.9726832
• LogD (pH = 7.4): 1.9727135
• Log P: 1.972714
• 摩尔折射率: 119.9515 cm^3
• 极化性: 47.949642 Å^3
• 极化表面积: 83.01 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: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 3