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

• ChemBase编号: 862531
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: c1(n(nnn1)CCC(=O)N(CC1OCCCC1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H28N6O3/c1-20(12-14-4-2-3-9-25-14)16(23)5-6-22-15(17-18-19-22)13-21-7-10-24-11-8-21/h14H,2-13H2,1H3
• InChIKey: ODDDQPAJMBWSPG-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-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(oxan-2-ylmethyl)propanamide
• 别名: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6843051
• LogD (pH = 7.4): -0.6333521
• Log P: -0.6326623
• 摩尔折射率: 105.7341 cm^3
• 极化性: 35.75713 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: 0.2
• LOG S: 0.59
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7