7-methoxy-N-[2-(N-methylmethanesulfonamido)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 326792
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N(CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O5S/c1-17(23(3,19)20)7-6-16-15(18)12-8-11-4-5-13(21-2)9-14(11)22-10-12/h4-5,9,12H,6-8,10H2,1-3H3,(H,16,18)
• InChIKey: QBIGLPCMTGWQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(N-methylmethanesulfonamido)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[2-(N-methylmethanesulfonamido)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-{2-[methyl(methylsulfonyl)amino]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.974296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32167646
• LogD (pH = 7.4): -0.32167646
• Log P: -0.32167643
• 摩尔折射率: 85.5911 cm^3
• 极化性: 34.124527 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5