N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 676238
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: n1csc2c1ccc(C(=O)NCC1Cc3c(OC1)cc(cc3)OC)c2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H18N2O3S/c1-23-15-4-2-13-6-12(10-24-17(13)8-15)9-20-19(22)14-3-5-16-18(7-14)25-11-21-16/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,20,22)
• InChIKey: MBMYISAUUQWDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8185017
• LogD (pH = 7.4): 2.8185756
• Log P: 2.8185766
• 摩尔折射率: 96.039 cm^3
• 极化性: 37.882782 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: 2.79
• LOG S: -4.17
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4