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

• ChemBase编号: 415772
• 分子式: C27H31NO4S
• 平均质量: 465.60434
• 单一同位素质量: 465.19737948
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C27H31NO4S/c1-30-25-14-6-13-24(26(25)31-2)27(29)28(21-9-3-4-10-21)19-20-8-5-11-22(18-20)32-16-15-23-12-7-17-33-23/h5-8,11-14,17-18,21H,3-4,9-10,15-16,19H2,1-2H3
• InChIKey: PBSWGHYUJVCMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.803415
• LogD (pH = 7.4): 5.8034153
• Log P: 5.8034153
• 摩尔折射率: 131.7131 cm^3
• 极化性: 50.633644 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.81
• LOG S: -6.14
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8