N-(1,4-dioxan-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 620705
• 分子式: C21H28N4O5S
• 平均质量: 448.53582
• 单一同位素质量: 448.17804102
• SMILES: c1(N2C(C(=O)N(CC3OCCOC3)C)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)N(CC1COCCO1)C
• InChI: InChI=1S/C21H28N4O5S/c1-14-17-7-6-16(31(3,27)28)11-18(17)23-21(22-14)25-8-4-5-19(25)20(26)24(2)12-15-13-29-9-10-30-15/h6-7,11,15,19H,4-5,8-10,12-13H2,1-3H3
• InChIKey: FUBYSHKORUZKKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.943138
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.71390295
• LogD (pH = 7.4): 0.7140075
• Log P: 0.7140088
• 摩尔折射率: 116.5449 cm^3
• 极化性: 46.366486 Å^3
• 极化表面积: 101.93 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: 0
• Log P: 1.23
• LOG S: -1.71
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4