pyridin-2-yl(4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 403400
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c12cc(C(c3ncccc3)O)ccc2OCCN(C1)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N1CCCC1)c1ccccn1
• InChI: InChI=1S/C26H29N3O2/c30-26(24-5-1-2-12-27-24)21-8-11-25-22(17-21)19-28(15-16-31-25)18-20-6-9-23(10-7-20)29-13-3-4-14-29/h1-2,5-12,17,26,30H,3-4,13-16,18-19H2
• InChIKey: HGPQOLMFBJWDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl(4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: pyridin-2-yl(4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: 2-pyridinyl{4-[4-(1-pyrrolidinyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.058693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8461834
• LogD (pH = 7.4): 3.5131361
• Log P: 3.8566399
• 摩尔折射率: 124.1718 cm^3
• 极化性: 47.693886 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.15
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5