(2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase编号: 696526
• 分子式: C25H31ClN2O5
• 平均质量: 474.97704
• 单一同位素质量: 474.19214978
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)[C@@H](NC(=O)C)CC(C)C)OC
• InChI: InChI=1S/C25H31ClN2O5/c1-14(2)8-22(28-15(3)29)25(30)27-13-19-10-17-9-16(11-21(26)24(17)33-19)20-12-18(31-4)6-7-23(20)32-5/h6-7,9,11-12,14,19,22H,8,10,13H2,1-5H3,(H,27,30)(H,28,29)/t19?,22-/m0/s1
• InChIKey: HWAVOGGVWPXEGF-BPARTEKVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-leucinamide

理论计算性质

JChem

• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.108393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5906115
• LogD (pH = 7.4): 3.590604
• Log P: 3.5906117
• 摩尔折射率: 126.733 cm^3
• 极化性: 50.817444 Å^3

Provided by Chembridge

• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.42