1-(4-fluorophenyl)-4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione

• ChemBase编号: 363301
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H29FN2O3/c30-26-8-6-23(7-9-26)27(33)10-12-29(34)32-15-16-35-28-11-5-21(17-25(28)20-32)18-31-14-13-22-3-1-2-4-24(22)19-31/h1-9,11,17H,10,12-16,18-20H2
• InChIKey: QKCREURIFIFPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butane-1,4-dione
• IUPAC传统名: 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.994032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9086914
• LogD (pH = 7.4): 3.651334
• Log P: 4.239903
• 摩尔折射率: 134.7578 cm^3
• 极化性: 51.339355 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6