N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 494710
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(scc1CN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12(2)17-19-15(11-23-17)9-20(3)18(21)14-8-13-6-4-5-7-16(13)22-10-14/h4-7,11-12,14H,8-10H2,1-3H3
• InChIKey: VDNQCRVMHXCGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1498234
• LogD (pH = 7.4): 3.1504104
• Log P: 3.1504178
• 摩尔折射率: 91.0742 cm^3
• 极化性: 35.345768 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4