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

• ChemBase编号: 738992
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1sccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cccs1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H24N6O2S/c1-20(12-14-4-3-11-25-14)16(23)5-2-6-22-15(17-18-19-22)13-21-7-9-24-10-8-21/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: IENBRVSNLPAIGN-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-(thiophen-2-ylmethyl)butanamide
• IUPAC传统名: N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide
• 别名: N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(2-thienylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38193724
• LogD (pH = 7.4): 0.4295536
• Log P: 0.43019572
• 摩尔折射率: 109.1359 cm^3
• 极化性: 36.664806 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.24
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8