N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 693113
• 分子式: C23H21N5O4
• 平均质量: 431.44394
• 单一同位素质量: 431.15935418
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H21N5O4/c1-27(12-19-10-16-4-2-3-5-22(16)31-19)23(29)21-11-20(32-26-21)13-30-18-8-6-17(7-9-18)28-15-24-14-25-28/h2-9,11,14-15,19H,10,12-13H2,1H3
• InChIKey: GVMDZVXZWOYMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.651343
• LogD (pH = 7.4): 2.6514397
• Log P: 2.651441
• 摩尔折射率: 118.0209 cm^3
• 极化性: 44.38601 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.58
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7