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

• ChemBase编号: 494575
• 分子式: C21H20ClNO3
• 平均质量: 369.8414
• 单一同位素质量: 369.11317119
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)Cl)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C21H20ClNO3/c1-13-3-5-20-18(7-13)21(24)16(12-25-20)11-23-9-14(2)26-19-6-4-17(22)8-15(19)10-23/h3-8,12,14H,9-11H2,1-2H3
• InChIKey: VGZSMVDPVGJHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-6-methylchromen-4-one
• 别名: 3-[(7-chloro-2-methyl-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): 4.0073767
• LogD (pH = 7.4): 4.41366
• Log P: 4.4223247
• 摩尔折射率: 102.5183 cm^3
• 极化性: 39.502632 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: 4.84
• LOG S: -3.58
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 2