3-[(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-6-methyl-4H-chromen-4-one

• ChemBase编号: 378604
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H23NO3/c1-14-4-6-20-17(8-14)11-23(10-16(3)26-20)12-18-13-25-21-7-5-15(2)9-19(21)22(18)24/h4-9,13,16H,10-12H2,1-3H3
• InChIKey: HQQBXZOJLYZHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-[(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-6-methylchromen-4-one
• 别名: 3-[(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2144103
• LogD (pH = 7.4): 4.2699046
• Log P: 4.3317013
• 摩尔折射率: 102.7547 cm^3
• 极化性: 39.414173 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.41
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 2