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

• ChemBase编号: 326842
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O2/c1-15-20(19-5-6-22-12-17(19)13-23-15)14-24-21(26)16-3-2-4-18(11-16)25-7-9-27-10-8-25/h2-4,11,13,22H,5-10,12,14H2,1H3,(H,24,26)
• InChIKey: SAXBOFAKOVTGRS-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]-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(morpholin-4-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.021975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8553317
• LogD (pH = 7.4): -0.32308692
• Log P: 1.1735138
• 摩尔折射率: 107.141 cm^3
• 极化性: 40.16591 Å^3
• 极化表面积: 66.49 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: -1.58
• LOG S: -0.53
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4