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

• ChemBase编号: 390634
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21NO3/c1-14-7-8-19-16(9-14)11-22(10-15(2)25-19)12-17-13-24-20-6-4-3-5-18(20)21(17)23/h3-9,13,15H,10-12H2,1-2H3
• InChIKey: RFACPQAUOOMDAH-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]-4H-chromen-4-one
• IUPAC传统名: 3-[(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
• 别名: 3-[(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)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): 2.7175393
• LogD (pH = 7.4): 3.7588296
• Log P: 3.8182797
• 摩尔折射率: 97.7135 cm^3
• 极化性: 37.64905 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: 3.99
• LOG S: -2.81
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 2