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

• ChemBase编号: 530126
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O5S/c21-18-11-25-17-6-5-14(8-15(17)20-18)26(22,23)19-9-12-7-13-3-1-2-4-16(13)24-10-12/h1-6,8,12,19H,7,9-11H2,(H,20,21)
• InChIKey: UNIFRURTXKIWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.25985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3727738
• LogD (pH = 7.4): 1.3722465
• Log P: 1.3727806
• 摩尔折射率: 96.3517 cm^3
• 极化性: 37.39262 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: 1.95
• LOG S: -3.6
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 3