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

• ChemBase编号: 610735
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O3/c1-13-18(17-6-7-20-9-14(17)10-21-13)11-22-19(23)12-25-16-5-3-4-15(8-16)24-2/h3-5,8,10,20H,6-7,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZEJIJPGNOGHNCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2398212
• LogD (pH = 7.4): -0.707583
• Log P: 0.7890282
• 摩尔折射率: 95.3927 cm^3
• 极化性: 36.95331 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.09
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6