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

• ChemBase编号: 431569
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: c1(n(nnn1)CCCC(=O)N(C1CCSCC1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C1CCSCC1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H28N6O2S/c1-20(14-4-11-25-12-5-14)16(23)3-2-6-22-15(17-18-19-22)13-21-7-9-24-10-8-21/h14H,2-13H2,1H3
• InChIKey: LXJHUDDUFBVTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thian-4-yl)butanamide
• IUPAC传统名: N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thian-4-yl)butanamide
• 别名: N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2H-thiopyran-4-yl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40275726
• LogD (pH = 7.4): -0.35514066
• Log P: -0.35449854
• 摩尔折射率: 112.0865 cm^3
• 极化性: 38.09479 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7