8-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 632421
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-15-6-4-5-13-11-14(12-24-16(13)15)17(20)18-7-10-25(21,22)19-8-2-3-9-19/h4-6,14H,2-3,7-12H2,1H3,(H,18,20)
• InChIKey: IMOODUAYZBWQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23631023
• LogD (pH = 7.4): 0.23631023
• Log P: 0.23631024
• 摩尔折射率: 93.2559 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5