2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-cyclopropylacetamide

• ChemBase编号: 333120
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NC2CC2)cc1)CN(Cc1cocc1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CC1)c1csc2c1cccc2)Cc1cocc1
• InChI: InChI=1S/C26H26N2O3S/c1-28(13-18-10-11-30-15-18)14-20-12-19(23-17-32-25-5-3-2-4-22(23)25)6-9-24(20)31-16-26(29)27-21-7-8-21/h2-6,9-12,15,17,21H,7-8,13-14,16H2,1H3,(H,27,29)
• InChIKey: AGEWCNTYDDEZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-cyclopropylacetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-cyclopropylacetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.968523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.612309
• LogD (pH = 7.4): 4.205251
• Log P: 4.5052214
• 摩尔折射率: 126.6809 cm^3
• 极化性: 51.330788 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.94
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9