N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 556939
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C16H25N7O2/c1-12-4-7-22(8-5-12)10-15-17-19-20-23(15)11-16(24)21(3)13(2)14-6-9-25-18-14/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: GKLXPNWKJJACQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58711296
• LogD (pH = 7.4): 0.32103014
• Log P: 0.36230764
• 摩尔折射率: 105.8214 cm^3
• 极化性: 35.141426 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.73
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6