N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 686807
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2Cc3c(OC2)c(OC)ccc3)CC1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-23-15-5-3-4-12-10-13(11-24-16(12)15)17(20)18-14-6-8-19(9-7-14)25(2,21)22/h3-5,13-14H,6-11H2,1-2H3,(H,18,20)
• InChIKey: LTFYWTYXZWLVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[1-(methylsulfonyl)-4-piperidinyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31351495
• LogD (pH = 7.4): -0.31351486
• Log P: -0.31351483
• 摩尔折射率: 93.0231 cm^3
• 极化性: 37.071968 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3