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

• ChemBase编号: 551292
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: c1(n(nnn1)CCC(=O)NCCc1cc(F)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C17H23FN6O2/c18-15-3-1-2-14(12-15)4-6-19-17(25)5-7-24-16(20-21-22-24)13-23-8-10-26-11-9-23/h1-3,12H,4-11,13H2,(H,19,25)
• InChIKey: AISSHLKQKGRTNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38469744
• LogD (pH = 7.4): 0.43565035
• Log P: 0.43634024
• 摩尔折射率: 107.5657 cm^3
• 极化性: 35.843884 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.96
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8