3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 457754
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c1(n(nnn1)C)SCCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCSc1nnnn1C
• InChI: InChI=1S/C15H21N5O2S2/c1-19-15(16-17-18-19)24-8-5-14(21)20(9-12-4-7-23-11-12)10-13-3-2-6-22-13/h4,7,11,13H,2-3,5-6,8-10H2,1H3
• InChIKey: DFGHHUSCIVRFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8403105
• LogD (pH = 7.4): 1.8403106
• Log P: 1.8403106
• 摩尔折射率: 108.1887 cm^3
• 极化性: 36.307785 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.68
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8