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

• ChemBase编号: 574929
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H29NO3S/c1-20-9-11-22(12-10-20)26(28)27(19-24-7-3-14-29-24)18-21-5-2-6-23(17-21)30-15-13-25-8-4-16-31-25/h2,4-6,8-12,16-17,24H,3,7,13-15,18-19H2,1H3
• InChIKey: LXYHWANCECLHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 5.68
• LOG S: -6.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 125.6694 cm^3
• 极化性: 48.049458 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.696066
• LogD (pH = 7.4): 5.6960664
• Log P: 5.6960664