N-[(3-fluoro-4-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 488554
• 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)NCc1cc(c(cc1)C)F)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H23FN6O2/c1-13-2-3-14(10-15(13)18)11-19-17(25)4-5-24-16(20-21-22-24)12-23-6-8-26-9-7-23/h2-3,10H,4-9,11-12H2,1H3,(H,19,25)
• InChIKey: JGYWXYGIJBTYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6094576
• LogD (pH = 7.4): 0.6604105
• Log P: 0.6611004
• 摩尔折射率: 107.8519 cm^3
• 极化性: 35.770035 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7