{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 510966
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H20ClN3O2/c1-18-14-4-2-3-12(16)15(14)13(17-18)8-19-5-6-21-10-11(7-19)9-20/h2-4,11,20H,5-10H2,1H3
• InChIKey: KOQSOYQCUTYASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(4-chloro-1-methylindazol-3-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03967633
• LogD (pH = 7.4): 1.1250423
• Log P: 1.1920805
• 摩尔折射率: 94.0386 cm^3
• 极化性: 33.276894 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.0
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3