N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 389656
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1ccc(n1)C)OC
• InChI: InChI=1S/C24H26ClN3O4/c1-15-6-8-28(27-15)9-7-23(29)26-14-19-11-17-10-16(12-21(25)24(17)32-19)20-13-18(30-2)4-5-22(20)31-3/h4-6,8,10,12-13,19H,7,9,11,14H2,1-3H3,(H,26,29)
• InChIKey: XBRLEBJWCLVMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.433837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3427632
• LogD (pH = 7.4): 3.3438246
• Log P: 3.3438382
• 摩尔折射率: 133.4552 cm^3
• 极化性: 48.562317 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.7
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6