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

• ChemBase编号: 652970
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H28N2O3/c32-29-25(20-34-28-8-4-3-7-26(28)29)19-31-13-14-33-27-10-9-21(15-24(27)18-31)16-30-12-11-22-5-1-2-6-23(22)17-30/h1-10,15,20H,11-14,16-19H2
• InChIKey: MKASIEPGOOOXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}chromen-4-one
• 别名: 3-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-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): 2.3268924
• LogD (pH = 7.4): 4.304373
• Log P: 4.594042
• 摩尔折射率: 134.7184 cm^3
• 极化性: 51.734978 Å^3
• 极化表面积: 42.01 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: 4.86
• LOG S: -3.27
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4