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

• ChemBase编号: 514419
• 分子式: C25H27NO3S
• 平均质量: 421.55178
• 单一同位素质量: 421.17116473
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H27NO3S/c1-19-7-9-22(10-8-19)25(27)26(16-24-6-3-12-28-24)15-20-4-2-5-23(14-20)29-17-21-11-13-30-18-21/h2,4-5,7-11,13-14,18,24H,3,6,12,15-17H2,1H3
• InChIKey: QCJMGDJLMCKYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 4-methyl-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• 别名: 4-methyl-N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2749653
• LogD (pH = 7.4): 5.274966
• Log P: 5.274966
• 摩尔折射率: 121.0199 cm^3
• 极化性: 46.283127 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.34
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8