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

• ChemBase编号: 588777
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20ClN3O2/c1-11-15(14-4-5-20-8-13(14)9-21-11)10-22-18(24)7-12-2-3-17(23)16(19)6-12/h2-3,6,9,20,23H,4-5,7-8,10H2,1H3,(H,22,24)
• InChIKey: BFFQNNGEIVSLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8878517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3534153
• LogD (pH = 7.4): 0.1874904
• Log P: 0.5229665
• 摩尔折射率: 94.475 cm^3
• 极化性: 36.252354 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.34
• LOG S: -1.44
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4