N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

• ChemBase编号: 4925
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(cc2c(cc1)c(ccc2)C(=O)NC1CC1)Oc1c2c(ncc1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1
• InChI: InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)
• InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
• IUPAC传统名: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
• 别名: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

登记号

• PubChem SID: 99443745; 160968357
• PubChem CID: 11441375

理论计算性质

JChem

• Acid pKa: 15.503039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.351248
• LogD (pH = 7.4): 3.8325229
• Log P: 3.8452027
• 摩尔折射率: 116.783 cm^3
• 极化性: 47.463306 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.66
• LOG S: -5.36
• 溶解度: 1.80e-03 g/l

详细说明

DrugBank - DB07274

Drug information: experimental