N-cyclopentyl-3,4,5-trimethoxy-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 595107
• 分子式: C28H33NO5S
• 平均质量: 495.63032
• 单一同位素质量: 495.20794416
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C28H33NO5S/c1-31-25-17-21(18-26(32-2)27(25)33-3)28(30)29(22-9-4-5-10-22)19-20-8-6-11-23(16-20)34-14-13-24-12-7-15-35-24/h6-8,11-12,15-18,22H,4-5,9-10,13-14,19H2,1-3H3
• InChIKey: KNMAWYIRMIQQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3,4,5-trimethoxy-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-3,4,5-trimethoxy-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-3,4,5-trimethoxy-N-{3-[2-(2-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.645744
• LogD (pH = 7.4): 5.645744
• Log P: 5.645744
• 摩尔折射率: 138.1763 cm^3
• 极化性: 53.158077 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.93
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8