N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 489463
• 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)N(CC2Oc3c(C2)cccc3)C)CC1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H30N4O4S/c1-17-22-9-8-21(35(3,32)33)15-23(22)28-26(27-17)30-12-10-18(11-13-30)25(31)29(2)16-20-14-19-6-4-5-7-24(19)34-20/h4-9,15,18,20H,10-14,16H2,1-3H3
• InChIKey: RTTSZBYDEWAVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-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): 2.6406543
• LogD (pH = 7.4): 2.6407948
• Log P: 2.6407964
• 摩尔折射率: 135.2997 cm^3
• 极化性: 53.370792 Å^3
• 极化表面积: 92.7 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: 0
• Log P: 2.74
• LOG S: -5.39
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4