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

• ChemBase编号: 547426
• 分子式: C22H21ClN4O4
• 平均质量: 440.87954
• 单一同位素质量: 440.12513285
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)CCn1ncnc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1cncn1
• InChI: InChI=1S/C22H21ClN4O4/c1-30-22(29)15-4-2-3-14(7-15)16-8-17-9-18(31-21(17)19(23)10-16)11-25-20(28)5-6-27-13-24-12-26-27/h2-4,7-8,10,12-13,18H,5-6,9,11H2,1H3,(H,25,28)
• InChIKey: IQOWQMBAKYAVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8445249
• LogD (pH = 7.4): 2.8447647
• Log P: 2.8447678
• 摩尔折射率: 127.1367 cm^3
• 极化性: 45.321068 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.97
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7