N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 431782
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(oc(n1)CN(C(=O)C1Cc2c(OC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H19N3O3/c1-23(12-18-21-22-19(26-18)14-7-3-2-4-8-14)20(24)16-11-15-9-5-6-10-17(15)25-13-16/h2-10,16H,11-13H2,1H3
• InChIKey: BWOXMSBUQJKBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1229427
• LogD (pH = 7.4): 2.1229427
• Log P: 2.1229427
• 摩尔折射率: 108.1001 cm^3
• 极化性: 37.513046 Å^3
• 极化表面积: 68.46 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: 1.72
• LOG S: -3.22
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4