5-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 409947
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C26H29FN4O3/c1-17-21-15-20(27)7-8-22(21)29-26(28-17)30-12-9-18(10-13-30)25(32)31-11-4-14-34-24-19(16-31)5-3-6-23(24)33-2/h3,5-8,15,18H,4,9-14,16H2,1-2H3
• InChIKey: LFXPPOKITZZJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4913526
• LogD (pH = 7.4): 3.4969778
• Log P: 3.49705
• 摩尔折射率: 128.4159 cm^3
• 极化性: 49.55708 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.66
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2