7-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 511994
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C1(C(=O)NCCSCc2c(nc[nH]2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H23N3O3S/c1-12-16(21-11-20-12)10-25-6-5-19-18(22)14-7-13-3-4-15(23-2)8-17(13)24-9-14/h3-4,8,11,14H,5-7,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OFDUDJCFGRFYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)chromane-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 76.24 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.121819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34902862
• LogD (pH = 7.4): 1.0784131
• Log P: 1.1278039
• 摩尔折射率: 99.0653 cm^3
• 极化性: 38.14071 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7