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

• ChemBase编号: 484001
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H29NO4S/c1-29-22-8-3-7-21(17-22)26(28)27(19-24-10-4-13-30-24)18-20-6-2-9-23(16-20)31-14-12-25-11-5-15-32-25/h2-3,5-9,11,15-17,24H,4,10,12-14,18-19H2,1H3
• InChIKey: LSARHOKKDYEXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-methoxy-N-(tetrahydro-2-furanylmethyl)-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): 5.0249734
• LogD (pH = 7.4): 5.0249734
• Log P: 5.0249734
• 摩尔折射率: 127.0914 cm^3
• 极化性: 48.805813 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: 5.4
• LOG S: -5.87
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9