methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 782398
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N[C@H](C(=O)OC)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C25H28N4O4/c1-16-20-12-11-19(32-2)14-21(20)27-25(26-16)29-13-7-10-18(15-29)23(30)28-22(24(31)33-3)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18,22H,7,10,13,15H2,1-3H3,(H,28,30)/t18?,22-/m0/s1
• InChIKey: NBPMEGAWISWPDJ-YSYXNDDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.742276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2108657
• LogD (pH = 7.4): 3.3888013
• Log P: 3.3916497
• 摩尔折射率: 124.3882 cm^3
• 极化性: 48.870827 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.13
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5