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

• ChemBase编号: 739257
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1c(C)ncc2c1CCNC2)O
• InChI: InChI=1S/C17H18ClN3O2/c1-10-15(13-4-5-19-7-11(13)8-20-10)9-21-17(23)14-6-12(18)2-3-16(14)22/h2-3,6,8,19,22H,4-5,7,9H2,1H3,(H,21,23)
• InChIKey: AFMZBBQVCTXXRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.636679
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5943202
• LogD (pH = 7.4): 0.9314552
• Log P: 1.1798633
• 摩尔折射率: 90.4236 cm^3
• 极化性: 34.182808 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -1.99
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3