N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 402072
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(c(sc1)CCC(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-19-12)6-7-17(20)18-9-13-8-14-4-2-3-5-15(14)21-10-13/h2-5,11,13H,6-10H2,1H3,(H,18,20)
• InChIKey: USONXOCVSXXDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.183025
• LogD (pH = 7.4): 2.1833541
• Log P: 2.1833584
• 摩尔折射率: 86.8955 cm^3
• 极化性: 33.506996 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5