methyl 3-(7-chloro-2-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 469175
• 分子式: C24H27ClN2O5S
• 平均质量: 490.99958
• 单一同位素质量: 490.13292065
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cccc(c1)C(=O)OC)NC(=O)C
• InChI: InChI=1S/C24H27ClN2O5S/c1-14(28)27-21(7-8-33-3)23(29)26-13-19-11-18-10-17(12-20(25)22(18)32-19)15-5-4-6-16(9-15)24(30)31-2/h4-6,9-10,12,19,21H,7-8,11,13H2,1-3H3,(H,26,29)(H,27,28)/t19?,21-/m0/s1
• InChIKey: WEWWKHSODSIGSQ-QWAKEFERSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-(2-{[(N-acetyl-L-methionyl)amino]methyl}-7-chloro-2,3-dihydro-1-benzofuran-5-yl)benzoate

理论计算性质

JChem

• Acid pKa: 12.041594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.306749
• LogD (pH = 7.4): 3.3067405
• Log P: 3.3067493
• 摩尔折射率: 129.247 cm^3
• 极化性: 51.42714 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -7.13
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8