N-[(3-methoxyphenyl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 405010
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C17H24N6O3/c1-21(11-14-4-3-5-15(10-14)25-2)17(24)13-23-16(18-19-20-23)12-22-6-8-26-9-7-22/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: ZWEPAKKKGIVMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(3-methoxybenzyl)-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.18097936
• LogD (pH = 7.4): -0.16622227
• Log P: -0.16603085
• 摩尔折射率: 109.2548 cm^3
• 极化性: 36.82382 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 0.32
• LOG S: 0.37
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6