N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 831697
• 分子式: C23H29NO5S
• 平均质量: 431.54506
• 单一同位素质量: 431.17664403
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C23H29NO5S/c1-23(14-27-15-23)16-29-20-11-17(7-8-19(20)26-2)12-24(13-18-5-3-9-28-18)22(25)21-6-4-10-30-21/h4,6-8,10-11,18H,3,5,9,12-16H2,1-2H3
• InChIKey: KCADHQZABPPNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2343044
• LogD (pH = 7.4): 3.2343044
• Log P: 3.2343044
• 摩尔折射率: 115.795 cm^3
• 极化性: 44.835827 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.6
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8