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

• ChemBase编号: 617044
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C17H24N6O2/c1-21(11-14-6-5-7-15(10-14)25-2)17(24)13-23-16(18-19-20-23)12-22-8-3-4-9-22/h5-7,10H,3-4,8-9,11-13H2,1-2H3
• InChIKey: ZKUJVIKLDXASFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(3-methoxybenzyl)-N-methyl-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): -0.43780774
• LogD (pH = 7.4): 0.4221588
• Log P: 0.45826706
• 摩尔折射率: 107.7213 cm^3
• 极化性: 36.103012 Å^3
• 极化表面积: 76.38 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: 1.04
• LOG S: -0.59
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6