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

• ChemBase编号: 388910
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: C1(C(=O)N(Cc2nc(cs2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-11-10-21-15(17-11)8-18(2)16(19)13-7-12-5-3-4-6-14(12)20-9-13/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: QTDGAAYCNFTTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9067492
• LogD (pH = 7.4): 1.9068938
• Log P: 1.9068958
• 摩尔折射率: 81.8728 cm^3
• 极化性: 31.670109 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3