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

• ChemBase编号: 643393
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1c(C)cccc1
• Canonical SMILES: O=C(COc1ccccc1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2/c1-13-5-3-4-6-18(13)24-12-19(23)22-11-17-14(2)21-10-15-9-20-8-7-16(15)17/h3-6,10,20H,7-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: USELXCIMPLQJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5687286
• LogD (pH = 7.4): -0.036490515
• Log P: 1.4601209
• 摩尔折射率: 93.9707 cm^3
• 极化性: 36.198624 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.54
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5