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

• ChemBase编号: 420835
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C23H25NO4/c1-4-18-13-24(11-16-10-19(26-3)6-8-21(16)28-18)12-17-14-27-22-7-5-15(2)9-20(22)23(17)25/h5-10,14,18H,4,11-13H2,1-3H3
• InChIKey: SSDMXGYXTUWVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-6-methylchromen-4-one
• 别名: 3-[(2-ethyl-7-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2695065
• LogD (pH = 7.4): 4.1453853
• Log P: 4.1831307
• 摩尔折射率: 108.7007 cm^3
• 极化性: 42.00287 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.84
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2