N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 497154
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H22N2O5/c1-11(2)6-13-8-17(25-20-13)18(21)19-10-12-7-15-16(9-14(12)22-3)24-5-4-23-15/h7-9,11H,4-6,10H2,1-3H3,(H,19,21)
• InChIKey: PXYIARVTFOSAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.399142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9755356
• LogD (pH = 7.4): 1.9754983
• Log P: 1.9755368
• 摩尔折射率: 91.7538 cm^3
• 极化性: 34.76669 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6