7-methyl-4-{2-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2H-chromen-2-one

• ChemBase编号: 547813
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C26H28N2O5/c1-18-2-4-22-20(15-26(30)33-24(22)12-18)14-25(29)28-8-11-32-23-5-3-19(13-21(23)17-28)16-27-6-9-31-10-7-27/h2-5,12-13,15H,6-11,14,16-17H2,1H3
• InChIKey: CTYZUZWWKPUKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2H-chromen-2-one
• IUPAC传统名: 7-methyl-4-{2-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}chromen-2-one
• 别名: 7-methyl-4-{2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4480047
• LogD (pH = 7.4): 2.4286993
• Log P: 2.4790852
• 摩尔折射率: 125.4778 cm^3
• 极化性: 48.114807 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.06
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4