4-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 834939
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H29NO4S/c1-29-23-9-7-22(8-10-23)26(28)27(18-25-6-3-13-30-25)17-21-4-2-5-24(16-21)31-14-11-20-12-15-32-19-20/h2,4-5,7-10,12,15-16,19,25H,3,6,11,13-14,17-18H2,1H3
• InChIKey: WIKNMRLHQPQTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 4-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 4-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 4.8925343
• LogD (pH = 7.4): 4.8925343
• Log P: 4.8925343
• 摩尔折射率: 127.1969 cm^3
• 极化性: 48.80204 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.81
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9