4-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 437978
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-17-21-8-7-20(32(2,29)30)15-22(21)26-24(25-17)27-11-9-19(10-12-27)28-13-14-31-23-6-4-3-5-18(23)16-28/h3-8,15,19H,9-14,16H2,1-2H3
• InChIKey: YIAPPFFRXVDWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

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): 0.039772455
• LogD (pH = 7.4): 1.8121775
• Log P: 2.6056542
• 摩尔折射率: 126.3281 cm^3
• 极化性: 50.00197 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.0
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2