1-(6-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 323555
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2C(C(=O)NCC3OCCC3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c1-13-16-11-14(26-2)7-8-17(16)23-20(22-13)24-9-3-6-18(24)19(25)21-12-15-5-4-10-27-15/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: QDVNKBWQUXRDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(6-methoxy-4-methyl-2-quinazolinyl)-N-(tetrahydro-2-furanylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.950355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.081023
• LogD (pH = 7.4): 2.1161833
• Log P: 2.1166508
• 摩尔折射率: 102.5743 cm^3
• 极化性: 40.32291 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.9
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4