N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 749337
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: n1c(sc2c1cc(C(=O)NCC1Cc3c(OC1)c(OC)ccc3)cc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H20N2O3S/c1-12-22-16-9-15(6-7-18(16)26-12)20(23)21-10-13-8-14-4-3-5-17(24-2)19(14)25-11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,21,23)
• InChIKey: HATXEXDSBSDOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9414616
• LogD (pH = 7.4): 2.941639
• Log P: 2.9416413
• 摩尔折射率: 100.4797 cm^3
• 极化性: 39.63904 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4