N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 846160
• 分子式: C18H19NO5S
• 平均质量: 361.41216
• 单一同位素质量: 361.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H19NO5S/c1-21-13-3-2-12-6-11(9-24-14(12)7-13)8-19-18(20)17-16-15(10-25-17)22-4-5-23-16/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,19,20)
• InChIKey: NSTKXZCTTQOBSM-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]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.478426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1043646
• LogD (pH = 7.4): 2.1043642
• Log P: 2.1043646
• 摩尔折射率: 92.8156 cm^3
• 极化性: 35.6327 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4