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

• ChemBase编号: 705519
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1c(OC)cccc1)C)CN1CCOCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C18H26N6O3/c1-22(13-15-5-3-4-6-16(15)26-2)18(25)7-8-24-17(19-20-21-24)14-23-9-11-27-12-10-23/h3-6H,7-14H2,1-2H3
• InChIKey: KKTNRHWRVXXNFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.019339116
• LogD (pH = 7.4): 0.07029203
• Log P: 0.07098189
• 摩尔折射率: 113.9542 cm^3
• 极化性: 38.65744 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.24
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7