N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(1,3-thiazol-5-ylmethyl)benzamide

• ChemBase编号: 603275
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(C1CC1)Cc1scnc1)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(C1CC1)Cc1cncs1
• InChI: InChI=1S/C19H22N2O3S/c1-3-9-24-17-8-5-14(10-18(17)23-4-2)19(22)21(15-6-7-15)12-16-11-20-13-25-16/h3,5,8,10-11,13,15H,1,4,6-7,9,12H2,2H3
• InChIKey: LOAMTMOBQLOHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(1,3-thiazol-5-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(1,3-thiazol-5-ylmethyl)benzamide
• 别名: 4-(allyloxy)-N-cyclopropyl-3-ethoxy-N-(1,3-thiazol-5-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.025152
• LogD (pH = 7.4): 3.0252225
• Log P: 3.0252233
• 摩尔折射率: 98.5838 cm^3
• 极化性: 37.50175 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9