1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 334369
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2C(C(=O)NCC=C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: C=CCNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C19H24N4O2/c1-4-10-20-18(24)17-7-6-11-23(17)19-21-13(3)15-12-14(25-5-2)8-9-16(15)22-19/h4,8-9,12,17H,1,5-7,10-11H2,2-3H3,(H,20,24)
• InChIKey: VYXSKFMQPBGTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: N-allyl-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.9269495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7507195
• LogD (pH = 7.4): 2.785655
• Log P: 2.7861197
• 摩尔折射率: 98.2309 cm^3
• 极化性: 38.27672 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4