6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 851455
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1Cc2c(OC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H24N2O4/c1-22(11-17-16-5-3-4-6-19(16)26-21-17)20(23)14-9-13-10-15(24-2)7-8-18(13)25-12-14/h7-8,10,14H,3-6,9,11-12H2,1-2H3
• InChIKey: QPORFSZCIITDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5482593
• LogD (pH = 7.4): 2.5482602
• Log P: 2.5482602
• 摩尔折射率: 97.6426 cm^3
• 极化性: 37.131054 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4