2-(6-methoxynaphthalen-2-yl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)morpholine-4-carboxamide

• ChemBase编号: 494789
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nnn(c1)C)NC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C19H21N5O3/c1-23-12-18(21-22-23)20-19(25)24-7-8-27-17(11-24)15-4-3-14-10-16(26-2)6-5-13(14)9-15/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H,20,25)
• InChIKey: UGFFTRHVIQANLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)morpholine-4-carboxamide
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-N-(1-methyl-1,2,3-triazol-4-yl)morpholine-4-carboxamide
• 别名: 2-(6-methoxy-2-naphthyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3637478
• LogD (pH = 7.4): 2.3636076
• Log P: 2.3637497
• 摩尔折射率: 113.2357 cm^3
• 极化性: 39.138817 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3