N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 507512
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCC2c3c(CCO2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H30N4O4S/c1-17-21-8-7-20(35(2,32)33)15-23(21)29-26(28-17)30-12-9-19(10-13-30)25(31)27-16-24-22-6-4-3-5-18(22)11-14-34-24/h3-8,15,19,24H,9-14,16H2,1-2H3,(H,27,31)
• InChIKey: MROORVZKKGIJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4504266
• LogD (pH = 7.4): 2.4505665
• Log P: 2.4505684
• 摩尔折射率: 135.5069 cm^3
• 极化性: 53.304756 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.92
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4