methyl 3-[7-chloro-2-(propanamidomethyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate

• ChemBase编号: 570071
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H20ClNO4/c1-3-18(23)22-11-16-9-15-8-14(10-17(21)19(15)26-16)12-5-4-6-13(7-12)20(24)25-2/h4-8,10,16H,3,9,11H2,1-2H3,(H,22,23)
• InChIKey: VHYUTBSCAIMHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[7-chloro-2-(propanamidomethyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate
• IUPAC传统名: methyl 3-[7-chloro-2-(propanamidomethyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate
• 别名: methyl 3-{7-chloro-2-[(propionylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl}benzoate

理论计算性质

JChem

• Acid pKa: 14.636275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8923757
• LogD (pH = 7.4): 3.8923757
• Log P: 3.8923757
• 摩尔折射率: 99.4878 cm^3
• 极化性: 39.777023 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.84
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4