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

• ChemBase编号: 530435
• 分子式: C19H18ClNO4
• 平均质量: 359.80352
• 单一同位素质量: 359.09243574
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C
• InChI: InChI=1S/C19H18ClNO4/c1-11(22)21-10-16-8-15-7-14(9-17(20)18(15)25-16)12-4-3-5-13(6-12)19(23)24-2/h3-7,9,16H,8,10H2,1-2H3,(H,21,22)
• InChIKey: ZVYXUMJBZMRHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.19184
• LogD (pH = 7.4): 3.19184
• Log P: 3.19184
• 摩尔折射率: 94.8609 cm^3
• 极化性: 37.93749 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.14
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4