methyl 3-[(2-cyclopentyl-2-phenylacetamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase编号: 365005
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: n1c(CC(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(c2ccccc2)C2CCCC2)csc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(c2ccccc2)C2CCCC2)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C27H29N3O4S/c1-34-27(33)21-11-18(12-22(13-21)30-24(31)14-23-16-35-17-29-23)15-28-26(32)25(20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,11-13,16-17,20,25H,5-6,9-10,14-15H2,1H3,(H,28,32)(H,30,31)
• InChIKey: ZQPRHOSRGQQPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-cyclopentyl-2-phenylacetamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[(2-cyclopentyl-2-phenylacetamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• 别名: methyl 3-({[cyclopentyl(phenyl)acetyl]amino}methyl)-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.4101095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.572157
• LogD (pH = 7.4): 4.5723534
• Log P: 4.572356
• 摩尔折射率: 136.2676 cm^3
• 极化性: 51.80912 Å^3
• 极化表面积: 97.39 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: 3.46
• LOG S: -7.38
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 9