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

• ChemBase编号: 442620
• 分子式: C22H20ClN3O4
• 平均质量: 425.8649
• 单一同位素质量: 425.11423382
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)C1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H20ClN3O4/c1-12-6-19(26-25-12)21(27)24-11-17-9-16-8-15(10-18(23)20(16)30-17)13-4-3-5-14(7-13)22(28)29-2/h3-8,10,17H,9,11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: VBOAJUUDILJVPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.019421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9355915
• LogD (pH = 7.4): 3.9345934
• Log P: 3.93561
• 摩尔折射率: 113.9965 cm^3
• 极化性: 44.067547 Å^3
• 极化表面积: 93.31 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: 5
• 质子供体: 2
• Log P: 4.87
• LOG S: -7.8
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5