5-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 825240
• 分子式: C17H21NO4S2
• 平均质量: 367.48294
• 单一同位素质量: 367.09120016
• SMILES: S(=O)(=O)(c1sc(cc1)CC)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H21NO4S2/c1-3-14-7-8-16(23-14)24(19,20)18-10-12-9-13-5-4-6-15(21-2)17(13)22-11-12/h4-8,12,18H,3,9-11H2,1-2H3
• InChIKey: NPRFAWJOJZCENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.063184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4705033
• LogD (pH = 7.4): 3.4623518
• Log P: 3.4706085
• 摩尔折射率: 93.8938 cm^3
• 极化性: 37.354828 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.07
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5