3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 345272
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(nnn1)CCC(=O)N(CC#C)CC=C)CN1CCOCC1
• Canonical SMILES: C=CCN(C(=O)CCn1nnnc1CN1CCOCC1)CC#C
• InChI: InChI=1S/C15H22N6O2/c1-3-6-20(7-4-2)15(22)5-8-21-14(16-17-18-21)13-19-9-11-23-12-10-19/h1,4H,2,5-13H2
• InChIKey: PYDZPJXHTPXEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide
• 别名: N-allyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5881299
• LogD (pH = 7.4): -0.53717697
• Log P: -0.5364871
• 摩尔折射率: 99.6213 cm^3
• 极化性: 32.579185 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9