N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 863755
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(N2C(C(=O)NCCC3Oc4c(OC3)cccc4)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H28N4O5S/c1-16-19-10-9-18(35(2,31)32)14-20(19)28-25(27-16)29-13-5-6-21(29)24(30)26-12-11-17-15-33-22-7-3-4-8-23(22)34-17/h3-4,7-10,14,17,21H,5-6,11-13,15H2,1-2H3,(H,26,30)
• InChIKey: RSIQAQMBTDXIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.597974
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.130516
• LogD (pH = 7.4): 2.1306205
• Log P: 2.130622
• 摩尔折射率: 131.442 cm^3
• 极化性: 52.223537 Å^3
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.53
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 5