methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 510353
• 分子式: C22H19ClN2O5
• 平均质量: 426.84966
• 单一同位素质量: 426.0982494
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(cc(cc2c2ccc(C(=O)OC)cc2)Cl)C1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H19ClN2O5/c1-12-7-19(25-30-12)21(26)24-11-17-9-15-8-16(23)10-18(20(15)29-17)13-3-5-14(6-4-13)22(27)28-2/h3-8,10,17H,9,11H2,1-2H3,(H,24,26)
• InChIKey: BYUKDBPCGFLKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 4-[5-chloro-2-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9959714
• LogD (pH = 7.4): 3.9959676
• Log P: 3.9959714
• 摩尔折射率: 111.7511 cm^3
• 极化性: 43.242603 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.28
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 5