(4aR,8aR)-4-(6-ethyl-2-methylquinoline-4-carbonyl)-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 357448
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C21H26N2O2/c1-3-15-8-9-18-16(13-15)17(12-14(2)22-18)21(24)23-10-11-25-20-7-5-4-6-19(20)23/h8-9,12-13,19-20H,3-7,10-11H2,1-2H3/t19-,20-/m1/s1
• InChIKey: BKONPUXYVRIFDO-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-(6-ethyl-2-methylquinoline-4-carbonyl)-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-(6-ethyl-2-methylquinoline-4-carbonyl)-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7094016
• LogD (pH = 7.4): 3.7141607
• Log P: 3.7142217
• 摩尔折射率: 98.2427 cm^3
• 极化性: 39.125446 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2