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

• ChemBase编号: 525161
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1ccc(cc1)CC)C)CN1CCOCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-3-17-6-8-18(9-7-17)15-24(2)20(27)5-4-10-26-19(21-22-23-26)16-25-11-13-28-14-12-25/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: YDDJKXRAZXSADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.427046
• LogD (pH = 7.4): 1.4746623
• Log P: 1.4753044
• 摩尔折射率: 121.8882 cm^3
• 极化性: 41.554264 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.64
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8