3-phenyl-1-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-1-ol

• ChemBase编号: 509633
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1(c(CN2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)ccc1)c1ncccn1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-25(11-9-21-6-2-1-3-7-21)22-10-12-26-23(18-22)19-30(16-17-33-26)20-24-8-4-15-31(24)27-28-13-5-14-29-27/h1-8,10,12-15,18,25,32H,9,11,16-17,19-20H2
• InChIKey: NCSZNABBEXCEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-1-ol
• IUPAC传统名: 3-phenyl-1-(4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-1-ol
• 别名: 3-phenyl-1-(4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.456007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2887137
• LogD (pH = 7.4): 4.578903
• Log P: 4.696835
• 摩尔折射率: 140.4024 cm^3
• 极化性: 49.952484 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.43
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7