methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate

• ChemBase编号: 733906
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)OC)C)cc(c1)NCc1cc2c(OCC2)cc1)N1CCCC1
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C24H29N3O6S/c1-26(16-23(28)32-2)24(29)19-12-20(14-21(13-19)34(30,31)27-8-3-4-9-27)25-15-17-5-6-22-18(11-17)7-10-33-22/h5-6,11-14,25H,3-4,7-10,15-16H2,1-2H3
• InChIKey: LMHRPSBHHWCQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate
• 别名: methyl N-[3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(1-pyrrolidinylsulfonyl)benzoyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 17.831041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4336768
• LogD (pH = 7.4): 1.4337634
• Log P: 1.4337645
• 摩尔折射率: 129.855 cm^3
• 极化性: 49.39639 Å^3
• 极化表面积: 105.25 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: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.4
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 7