2-cyclopentyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 492622
• 分子式: C25H33NO3S
• 平均质量: 427.59942
• 单一同位素质量: 427.21811492
• SMILES: C(=O)(N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1)CC1CCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H33NO3S/c27-25(16-20-5-1-2-6-20)26(18-24-9-4-12-28-24)17-22-7-3-8-23(15-22)29-13-10-21-11-14-30-19-21/h3,7-8,11,14-15,19-20,24H,1-2,4-6,9-10,12-13,16-18H2
• InChIKey: YADDMGCADRRHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-cyclopentyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0535655
• LogD (pH = 7.4): 5.053566
• Log P: 5.053566
• 摩尔折射率: 121.2395 cm^3
• 极化性: 47.2271 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.63
• LOG S: -6.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10