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

• ChemBase编号: 474415
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c1(N2C(C(=O)NCC3Oc4c(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)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H26N4O5S/c1-15-18-10-9-17(34(2,30)31)12-19(18)27-24(26-15)28-11-5-6-20(28)23(29)25-13-16-14-32-21-7-3-4-8-22(21)33-16/h3-4,7-10,12,16,20H,5-6,11,13-14H2,1-2H3,(H,25,29)
• InChIKey: YZOFAZAADDZDSP-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)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.444123
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0705562
• LogD (pH = 7.4): 2.0706608
• Log P: 2.070662
• 摩尔折射率: 126.5766 cm^3
• 极化性: 50.386 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: 2.89
• LOG S: -4.99
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4