N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 763249
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)Cn1nnnc1CN1CCCC1)Cc1ccco1
• InChI: InChI=1S/C16H20N6O2/c1-2-7-21(11-14-6-5-10-24-14)16(23)13-22-15(17-18-19-22)12-20-8-3-4-9-20/h1,5-6,10H,3-4,7-9,11-13H2
• InChIKey: KHUBWNKVTYXQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2-furylmethyl)-N-2-propyn-1-yl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99180627
• LogD (pH = 7.4): -0.1318402
• Log P: -0.09573197
• 摩尔折射率: 101.2292 cm^3
• 极化性: 33.07119 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.6
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8