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

• ChemBase编号: 862737
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H23N3O3S/c1-12-15(21-11-20-12)10-25-7-6-19-18(22)14-8-13-4-3-5-16(23-2)17(13)24-9-14/h3-5,11,14H,6-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: AWKFJPAQEYRGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.122624
• 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: 38.14222 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.68
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7