(oxolan-2-ylmethyl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 725602
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1(c(CN(Cc2cscc2)CC2OCCC2)ccc1)c1cnccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C20H23N3OS/c1-4-18(12-21-8-1)23-9-2-5-19(23)14-22(13-17-7-11-25-16-17)15-20-6-3-10-24-20/h1-2,4-5,7-9,11-12,16,20H,3,6,10,13-15H2
• InChIKey: SPKVUDATFCKMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: 1-(1-pyridin-3-yl-1H-pyrrol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9255816
• LogD (pH = 7.4): 2.867965
• Log P: 3.501994
• 摩尔折射率: 112.0468 cm^3
• 极化性: 40.038746 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.98
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7