N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 793455
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H28N6O3/c1-20(6-5-14-4-2-3-9-25-14)16(23)13-22-15(17-18-19-22)12-21-7-10-24-11-8-21/h14H,2-13H2,1H3
• InChIKey: QJZRPBKBQGYINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.82466376
• LogD (pH = 7.4): -0.8099067
• Log P: -0.8097153
• 摩尔折射率: 105.9001 cm^3
• 极化性: 35.756847 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.22
• LOG S: 0.53
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7