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

• ChemBase编号: 496473
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1(c(CN2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)ccc1)c1ncccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C28H29N3O2/c32-26(13-11-22-7-2-1-3-8-22)23-12-14-27-24(19-23)20-30(17-18-33-27)21-25-9-6-16-31(25)28-10-4-5-15-29-28/h1-10,12,14-16,19,26,32H,11,13,17-18,20-21H2
• InChIKey: MFZAOGARKGDKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(4-{[1-(pyridin-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-(pyridin-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-pyridinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7549765
• LogD (pH = 7.4): 5.156971
• Log P: 5.3183446
• 摩尔折射率: 141.9487 cm^3
• 极化性: 50.85382 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.84
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7