5-(7-fluoro-2-methylquinoline-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 383608
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C22H21FN2O3/c1-14-11-18(17-8-7-16(23)12-19(17)24-14)22(26)25-9-4-10-28-21-15(13-25)5-3-6-20(21)27-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3
• InChIKey: OFIQLRJSZTYCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9994044
• LogD (pH = 7.4): 3.0005162
• Log P: 3.0005305
• 摩尔折射率: 104.0944 cm^3
• 极化性: 40.615654 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2