2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline

• ChemBase编号: 451954
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c1(c2c(nc(n1)CN1CCC(c3nc4c(o3)cccc4)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1CCC(CC1)c1nc2c(o1)cccc2)N1CCSCC1
• InChI: InChI=1S/C26H29N5OS/c1-18-6-7-21-20(16-18)25(31-12-14-33-15-13-31)29-24(27-21)17-30-10-8-19(9-11-30)26-28-22-4-2-3-5-23(22)32-26/h2-7,16,19H,8-15,17H2,1H3
• InChIKey: AFQLLZLIPUJKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• IUPAC传统名: 2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• 别名: 2-{[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]methyl}-6-methyl-4-(4-thiomorpholinyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2442284
• LogD (pH = 7.4): 5.317109
• Log P: 5.3818088
• 摩尔折射率: 134.8993 cm^3
• 极化性: 53.54943 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.17
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4