N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 579009
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-18-12)7-8-19(2)17(20)14-9-13-5-3-4-6-15(13)21-10-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: JOVSGBYGGCVIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.11

JChem

• 摩尔折射率: 87.1953 cm^3
• 极化性: 33.50691 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.254502
• LogD (pH = 7.4): 2.2548258
• Log P: 2.25483