N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 739253
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: C(=O)(c1cscc1)N(Cc1cc(cc(c1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccsc1)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C18H23NO4S/c1-13(11-21-2)19(18(20)15-5-6-24-12-15)10-14-7-16(22-3)9-17(8-14)23-4/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: HDVGJQRAKGOINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)thiophene-3-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8304102
• LogD (pH = 7.4): 2.8304102
• Log P: 2.8304102
• 摩尔折射率: 95.0369 cm^3
• 极化性: 36.374557 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.35
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8