5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 567705
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H18FN3O3/c1-25-14-7-4-6-13-12-22(9-5-11-26-17(13)14)19(24)16-18(20)23-10-3-2-8-15(23)21-16/h2-4,6-8,10H,5,9,11-12H2,1H3
• InChIKey: WGBHSYZKJZRRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)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): 1.7723514
• LogD (pH = 7.4): 1.7724228
• Log P: 1.7724236
• 摩尔折射率: 95.0425 cm^3
• 极化性: 35.26725 Å^3
• 极化表面积: 56.07 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: 1.63
• LOG S: -3.18
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2