(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 777879
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)c1cc(ccc1)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-3-2-4-17(7-14)18-19-8-15(9-20-18)10-21-5-6-23-13-16(11-21)12-22/h2-4,7-9,16,22H,5-6,10-13H2,1H3
• InChIKey: XMIMEVVIWBAFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2060485
• LogD (pH = 7.4): 1.4648296
• Log P: 1.8636138
• 摩尔折射率: 101.6415 cm^3
• 极化性: 35.57821 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: 2.07
• LOG S: -2.25
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4