N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 831007
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H26N6O2/c1-15-5-7-16(8-6-15)26-12-11-22(2)18(25)14-24-17(19-20-21-24)13-23-9-3-4-10-23/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: STMFKFMPNKRQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[5-(1-pyrrolidinylmethyl)-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): 0.15286127
• LogD (pH = 7.4): 1.012828
• Log P: 1.0489362
• 摩尔折射率: 112.2389 cm^3
• 极化性: 37.867775 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: 2.27
• LOG S: -1.32
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8