methyl 4-[(2-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase编号: 854452
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1c(c2c(nc1CN1C(CC(=O)OCC)CCCC1)cccc2)NCCCC(=O)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(NCCCC(=O)OC)c2c(n1)cccc2
• InChI: InChI=1S/C23H32N4O4/c1-3-31-22(29)15-17-9-6-7-14-27(17)16-20-25-19-11-5-4-10-18(19)23(26-20)24-13-8-12-21(28)30-2/h4-5,10-11,17H,3,6-9,12-16H2,1-2H3,(H,24,25,26)
• InChIKey: FMFDKPXNSQSOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC传统名: methyl 4-[(2-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• 别名: methyl 4-[(2-{[2-(2-ethoxy-2-oxoethyl)-1-piperidinyl]methyl}-4-quinazolinyl)amino]butanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9721678
• LogD (pH = 7.4): 3.0349035
• Log P: 3.0978513
• 摩尔折射率: 119.7832 cm^3
• 极化性: 47.13328 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.19
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9