methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 613059
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2sc(cc2)C2OCCC2)C)ccc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C18H21N5OS/c1-23(12-15-7-8-17(25-15)16-6-3-9-24-16)11-13-4-2-5-14(10-13)18-19-21-22-20-18/h2,4-5,7-8,10,16H,3,6,9,11-12H2,1H3,(H,19,20,21,22)
• InChIKey: ZYXHUCVBVXBPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-(tetrahydrofuran-2-yl)-2-thienyl]-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.243881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2751752
• LogD (pH = 7.4): 1.3559605
• Log P: 1.2924322
• 摩尔折射率: 112.0278 cm^3
• 极化性: 38.28244 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.27
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6