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

• ChemBase编号: 631431
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C23H21N5O4/c29-23(25-12-22-20-4-2-1-3-16(20)9-10-30-22)21-11-19(32-27-21)13-31-18-7-5-17(6-8-18)28-15-24-14-26-28/h1-8,11,14-15,22H,9-10,12-13H2,(H,25,29)
• InChIKey: GXCASAGGICDNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.145504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.461115
• LogD (pH = 7.4): 2.4612048
• Log P: 2.4612129
• 摩尔折射率: 118.2281 cm^3
• 极化性: 44.321217 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 2.76
• LOG S: -5.67
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7