4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 701454
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(c2sccc2)ncc(CN2CC(O)COCC2)cn1
• Canonical SMILES: OC1COCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c18-12-9-17(3-4-19-10-12)8-11-6-15-14(16-7-11)13-2-1-5-20-13/h1-2,5-7,12,18H,3-4,8-10H2
• InChIKey: VMDHGNAOGSDNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.687309
• LogD (pH = 7.4): 0.82143676
• Log P: 1.0458479
• 摩尔折射率: 88.603 cm^3
• 极化性: 30.651073 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.4
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3