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

• ChemBase编号: 446117
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2/c1-13-18(17-6-7-20-10-15(17)11-21-13)12-22-19(23)9-14-4-3-5-16(8-14)24-2/h3-5,8,11,20H,6-7,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: IASIFZCUPZULTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9223859
• LogD (pH = 7.4): -0.3901485
• Log P: 1.1064645
• 摩尔折射率: 94.1525 cm^3
• 极化性: 36.271873 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: 0.43
• LOG S: -0.64
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5