4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 603271
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)N2c3c(OCC2)cccc3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c1-22-17-13(11-12-5-4-6-14(12)19-17)18(21)20-9-10-23-16-8-3-2-7-15(16)20/h2-3,7-8,11H,4-6,9-10H2,1H3
• InChIKey: VFFJBDNPWDVEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7002826
• LogD (pH = 7.4): 2.7007103
• Log P: 2.7007158
• 摩尔折射率: 86.2788 cm^3
• 极化性: 32.840965 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: 3.05
• LOG S: -4.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2