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

• ChemBase编号: 408503
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(nnn1)CCC(=O)N(CCc1ccccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-22(9-7-16-5-3-2-4-6-16)18(25)8-10-24-17(19-20-21-24)15-23-11-13-26-14-12-23/h2-6H,7-15H2,1H3
• InChIKey: WVXZLYFBAWEXJV-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-phenylethyl)propanamide
• IUPAC传统名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2-phenylethyl)propanamide
• 别名: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46567157
• LogD (pH = 7.4): 0.5166245
• Log P: 0.5173144
• 摩尔折射率: 112.246 cm^3
• 极化性: 37.958187 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.61
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8