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

• ChemBase编号: 412215
• 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)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2/c1-12-8-14(4-5-18(12)24-3)19(23)22-11-17-13(2)21-10-15-9-20-7-6-16(15)17/h4-5,8,10,20H,6-7,9,11H2,1-3H3,(H,22,23)
• InChIKey: XXOTZJFQNZYVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3891228
• LogD (pH = 7.4): 0.14311981
• Log P: 1.6397204
• 摩尔折射率: 95.1423 cm^3
• 极化性: 35.978306 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.73
• LOG S: -1.75
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4