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

• ChemBase编号: 339476
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-17(24-11-19-12)6-7-20(2)18(21)14-8-13-9-15(22-3)4-5-16(13)23-10-14/h4-5,9,11,14H,6-8,10H2,1-3H3
• InChIKey: YTCBOCAOOKHTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0968308
• LogD (pH = 7.4): 2.0971546
• Log P: 2.0971587
• 摩尔折射率: 93.6585 cm^3
• 极化性: 36.039368 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5