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

• ChemBase编号: 739689
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H29NO3S/c1-20-7-9-23(10-8-20)26(28)27(18-25-6-3-13-29-25)17-22-4-2-5-24(16-22)30-14-11-21-12-15-31-19-21/h2,4-5,7-10,12,15-16,19,25H,3,6,11,13-14,17-18H2,1H3
• InChIKey: SUJINDONZDTAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.563627
• LogD (pH = 7.4): 5.563627
• Log P: 5.563627
• 摩尔折射率: 125.7749 cm^3
• 极化性: 48.046272 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.68
• LOG S: -6.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9