N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 602303
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nn(cn1)CCC(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCn1cnnn1)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-26-17-7-3-2-6-16(17)13-23(12-15-5-4-9-19-11-15)18(25)8-10-24-14-20-21-22-24/h2-7,9,11,14H,8,10,12-13H2,1H3
• InChIKey: XKAKGOPQECBCPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7094574
• LogD (pH = 7.4): 0.78071034
• Log P: 0.7817198
• 摩尔折射率: 109.4657 cm^3
• 极化性: 36.630108 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.45
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 8