N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

• ChemBase编号: 544250
• 分子式: C17H16N2O5S
• 平均质量: 360.38434
• 单一同位素质量: 360.07799262
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16N2O5S/c20-17-19-14-6-5-13(8-16(14)24-17)25(21,22)18-9-11-7-12-3-1-2-4-15(12)23-10-11/h1-6,8,11,18H,7,9-10H2,(H,19,20)
• InChIKey: KCJDJBYFIASLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.156167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9497031
• LogD (pH = 7.4): 1.9426962
• Log P: 1.9497932
• 摩尔折射率: 91.7908 cm^3
• 极化性: 35.554554 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 3