N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 364379
• 分子式: C23H24N4O5S
• 平均质量: 468.52546
• 单一同位素质量: 468.14674089
• SMILES: c1(N2C(C(=O)NCc3cc4c(OCO4)cc3)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)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O5S/c1-14-17-7-6-16(33(2,29)30)11-18(17)26-23(25-14)27-9-3-4-19(27)22(28)24-12-15-5-8-20-21(10-15)32-13-31-20/h5-8,10-11,19H,3-4,9,12-13H2,1-2H3,(H,24,28)
• InChIKey: XEDNWXVXHQHWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.282314
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0436423
• LogD (pH = 7.4): 2.043747
• Log P: 2.0437481
• 摩尔折射率: 122.2395 cm^3
• 极化性: 48.542004 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: 2.21
• LOG S: -4.07
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4