N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 400193
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(CC2OCCC2)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C23H32N4O4S/c1-4-26(15-18-6-5-13-31-18)22(28)17-9-11-27(12-10-17)23-24-16(2)20-8-7-19(32(3,29)30)14-21(20)25-23/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3
• InChIKey: LRLXQTCCWSELKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-ethyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6723458
• LogD (pH = 7.4): 1.6724864
• Log P: 1.6724883
• 摩尔折射率: 124.771 cm^3
• 极化性: 49.327343 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.7
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4