(2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 500180
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(nnnc1)[C@H](C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C17H18N6O3/c1-12(23-11-20-21-22-23)16(24)19-10-13-6-5-9-18-17(13)26-15-8-4-3-7-14(15)25-2/h3-9,11-12H,10H2,1-2H3,(H,19,24)/t12-/m0/s1
• InChIKey: UNIJUPAQXIJRPZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: (2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: (2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.348518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.26001
• LogD (pH = 7.4): 1.2600657
• Log P: 1.2600669
• 摩尔折射率: 106.3052 cm^3
• 极化性: 35.563 Å^3
• 极化表面积: 104.05 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: -0.6
• LOG S: -2.58
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7