N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 537652
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O2S/c1-3-14-16(22-11(2)19-14)17(20)18-9-12-8-13-6-4-5-7-15(13)21-10-12/h4-7,12H,3,8-10H2,1-2H3,(H,18,20)
• InChIKey: MGBFFGUDDRGZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8892565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.582144
• LogD (pH = 7.4): 2.5822237
• Log P: 2.5822248
• 摩尔折射率: 87.1567 cm^3
• 极化性: 33.232624 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.14
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4