8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 555934
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-20-8-6-19-17(20)24-9-7-18-16(21)13-10-12-4-3-5-14(22-2)15(12)23-11-13/h3-6,8,13H,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: XBJKFVDKXQDUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.100353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7198138
• LogD (pH = 7.4): 1.8945681
• Log P: 1.8974545
• 摩尔折射率: 94.0757 cm^3
• 极化性: 36.305187 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6