methyl 3-(7-chloro-2-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 453098
• 分子式: C23H23ClN4O4
• 平均质量: 454.90612
• 单一同位素质量: 454.14078292
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)C1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H23ClN4O4/c1-13-26-14(2)28(27-13)12-21(29)25-11-19-9-18-8-17(10-20(24)22(18)32-19)15-5-4-6-16(7-15)23(30)31-3/h4-8,10,19H,9,11-12H2,1-3H3,(H,25,29)
• InChIKey: NGBUOLDERNJNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[2-(dimethyl-1,2,4-triazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[7-chloro-2-({[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.138586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3280618
• LogD (pH = 7.4): 3.3288555
• Log P: 3.3288658
• 摩尔折射率: 131.5024 cm^3
• 极化性: 47.00193 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.96
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6