N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 526976
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(c3cc4c([nH]cc4)cc3)cc(cc2C1)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccc2c(c1)cc[nH]2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H18ClN3O3/c1-12-6-20(26-29-12)22(27)25-11-17-9-15-8-16(23)10-18(21(15)28-17)13-2-3-19-14(7-13)4-5-24-19/h2-8,10,17,24H,9,11H2,1H3,(H,25,27)
• InChIKey: QXIKDZSTVKELHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.400734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.091256
• LogD (pH = 7.4): 4.091253
• Log P: 4.0912566
• 摩尔折射率: 110.8123 cm^3
• 极化性: 43.983242 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.31
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4