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

• ChemBase编号: 349980
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H28N4O4S/c1-17-21-10-9-20(34(2,31)32)14-22(21)27-25(26-17)29-11-5-7-19(16-29)24(30)28-12-13-33-23-8-4-3-6-18(23)15-28/h3-4,6,8-10,14,19H,5,7,11-13,15-16H2,1-2H3
• InChIKey: RIPQVODLNOUTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4481359
• LogD (pH = 7.4): 2.448274
• Log P: 2.4482756
• 摩尔折射率: 130.7205 cm^3
• 极化性: 51.529175 Å^3
• 极化表面积: 92.7 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: 2.83
• LOG S: -4.5
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 2