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

• ChemBase编号: 503859
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: N(C(=O)C(C)C)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)C
• InChI: InChI=1S/C22H29NO3S/c1-17(2)22(24)23(16-20-8-4-11-25-20)15-18-6-3-7-19(14-18)26-12-10-21-9-5-13-27-21/h3,5-7,9,13-14,17,20H,4,8,10-12,15-16H2,1-2H3
• InChIKey: CEULBVKRKSTHFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5719924
• LogD (pH = 7.4): 4.5719924
• Log P: 4.5719924
• 摩尔折射率: 109.1591 cm^3
• 极化性: 42.43517 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.88
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8