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

• ChemBase编号: 343235
• 分子式: C17H26N6O3S
• 平均质量: 394.49174
• 单一同位素质量: 394.17870972
• SMILES: c1(n(nnn1)CCCC(=O)NCC(c1sccc1)OC)CN1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H26N6O3S/c1-25-14(15-4-3-11-27-15)12-18-17(24)5-2-6-23-16(19-20-21-23)13-22-7-9-26-10-8-22/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,18,24)
• InChIKey: LOEVHBDAMDSSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.122759
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.17105274
• LogD (pH = 7.4): 0.21866909
• Log P: 0.21931122
• 摩尔折射率: 114.9529 cm^3
• 极化性: 39.22731 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.72
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9