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

• ChemBase编号: 482474
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1nnnc1CN1CCOCC1)CC=C
• InChI: InChI=1S/C14H22N6O2/c1-3-5-19(6-4-2)14(21)12-20-13(15-16-17-20)11-18-7-9-22-10-8-18/h3-4H,1-2,5-12H2
• InChIKey: YTZDLDPALFWCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28528154
• LogD (pH = 7.4): -0.27052447
• Log P: -0.27033305
• 摩尔折射率: 96.5044 cm^3
• 极化性: 31.58563 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: 0.24
• LOG S: 0.84
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8