4-chloro-2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 762993
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20ClN3O2/c1-11-16(14-5-6-20-8-12(14)9-21-11)10-22-18(23)15-4-3-13(19)7-17(15)24-2/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: OXKOBTRJELKLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 4-chloro-2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1494255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2984992
• LogD (pH = 7.4): 0.23374332
• Log P: 1.7303438
• 摩尔折射率: 94.9059 cm^3
• 极化性: 36.100883 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.05
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4