(4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 475853
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c2sccc2)ncc(CN2Cc3c(OCC2)ccc(c3)CO)cn1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H19N3O2S/c23-13-14-3-4-17-16(8-14)12-22(5-6-24-17)11-15-9-20-19(21-10-15)18-2-1-7-25-18/h1-4,7-10,23H,5-6,11-13H2
• InChIKey: DNHNZJXIPYDXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (4-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.25458
• LogD (pH = 7.4): 2.469618
• Log P: 2.5650735
• 摩尔折射率: 109.4887 cm^3
• 极化性: 38.36728 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.66
• LOG S: -2.19
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4