N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824788
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C16H27N5O3/c1-16(2,20-5-8-23-9-6-20)12-17-15(22)14-11-21(19-18-14)10-13-4-3-7-24-13/h11,13H,3-10,12H2,1-2H3,(H,17,22)
• InChIKey: DCHZCVYFFMBVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5110021
• LogD (pH = 7.4): 0.3591152
• Log P: 0.3962815
• 摩尔折射率: 101.3268 cm^3
• 极化性: 34.482986 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.97
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6