N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanamide

• ChemBase编号: 676074
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(nnn1)C)SCCC(=O)N(C1CC1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CCSc1nnnn1C)C1CC1
• InChI: InChI=1S/C17H23N5O2S/c1-3-24-15-6-4-5-13(11-15)12-22(14-7-8-14)16(23)9-10-25-17-18-19-20-21(17)2/h4-6,11,14H,3,7-10,12H2,1-2H3
• InChIKey: VFMPBBGEFPFSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-3-[(1-methyl-1H-tetrazol-5-yl)thio]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3059807
• LogD (pH = 7.4): 2.3059807
• Log P: 2.3059807
• 摩尔折射率: 111.2512 cm^3
• 极化性: 37.576942 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.85
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9