3-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}phenol

• ChemBase编号: 526683
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-12-16-8-7-15(25(3,23)24)10-17(16)20-18(19-12)21(2)11-13-5-4-6-14(22)9-13/h4-10,22H,11H2,1-3H3
• InChIKey: ZFYQYIZTFTYICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}phenol
• IUPAC传统名: 3-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}phenol
• 别名: 3-({methyl[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]amino}methyl)phenol

理论计算性质

JChem

• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.414688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6042888
• LogD (pH = 7.4): 2.6003234
• Log P: 2.6044788
• 摩尔折射率: 98.3637 cm^3
• 极化性: 38.809372 Å^3

Provided by Chembridge

• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.41