6-chloro-3-[(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 500142
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C21H20ClNO4/c1-13-9-23(10-14-3-5-17(25-2)8-20(14)27-13)11-15-12-26-19-6-4-16(22)7-18(19)21(15)24/h3-8,12-13H,9-11H2,1-2H3
• InChIKey: NKAJHDIJOMWXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-[(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
• 别名: 6-chloro-3-[(8-methoxy-2-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1133068
• LogD (pH = 7.4): 3.7333028
• Log P: 3.7512317
• 摩尔折射率: 103.9403 cm^3
• 极化性: 40.270187 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.74
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2