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

• ChemBase编号: 330612
• 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(CCOc1ccccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCOc1ccccc1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N6O3/c1-22(9-14-27-16-5-3-2-4-6-16)18(25)7-8-24-17(19-20-21-24)15-23-10-12-26-13-11-23/h2-6H,7-15H2,1H3
• InChIKey: WRDDIEQIPDETGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.09658687
• LogD (pH = 7.4): 0.14753978
• Log P: 0.14822964
• 摩尔折射率: 113.4306 cm^3
• 极化性: 38.661804 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.15
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 9