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

• ChemBase编号: 329746
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCCC1=CCCCC1)CN1CCOCC1
• Canonical SMILES: O=C(NCCC1=CCCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c25-18(19-9-8-16-5-2-1-3-6-16)7-4-10-24-17(20-21-22-24)15-23-11-13-26-14-12-23/h5H,1-4,6-15H2,(H,19,25)
• InChIKey: BBNQDHWNMQCZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5962254
• LogD (pH = 7.4): 0.64384174
• Log P: 0.6444839
• 摩尔折射率: 114.0097 cm^3
• 极化性: 38.45139 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9