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

• ChemBase编号: 430940
• 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)NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O4S/c1-17-22-10-9-21(35(2,32)33)15-23(22)29-26(28-17)30-13-11-19(12-14-30)25(31)27-16-20-8-7-18-5-3-4-6-24(18)34-20/h3-6,9-10,15,19-20H,7-8,11-14,16H2,1-2H3,(H,27,31)/t20-/m1/s1
• InChIKey: RFZLEKPNRKEKEV-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.861547
• LogD (pH = 7.4): 2.8616872
• Log P: 2.861689
• 摩尔折射率: 135.004 cm^3
• 极化性: 53.29685 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: 2.76
• LOG S: -6.45
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4