N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 461106
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCC2Oc3c(OC2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H28N4O5S/c1-16-20-10-9-19(35(2,31)32)12-21(20)28-25(27-16)29-11-5-6-17(14-29)24(30)26-13-18-15-33-22-7-3-4-8-23(22)34-18/h3-4,7-10,12,17-18H,5-6,11,13-15H2,1-2H3,(H,26,30)
• InChIKey: JDNYTTORGJKXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.829343
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2038035
• LogD (pH = 7.4): 2.2039413
• Log P: 2.2039433
• 摩尔折射率: 131.4336 cm^3
• 极化性: 52.223606 Å^3
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.8
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4