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

• ChemBase编号: 562322
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(21(25)17-5-4-7-27-17)6-8-28-20(16)18(10-15)26-3/h9-11,17H,4-8,12H2,1-3H3
• InChIKey: NDVZGAMFDCKQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.95874214
• LogD (pH = 7.4): 0.9587724
• Log P: 0.95877284
• 摩尔折射率: 103.2024 cm^3
• 极化性: 41.382465 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.58
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 2