N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 793089
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(OCCC2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-23(14-18-13-19(22-26-18)15-6-3-2-4-7-15)21(24)17-9-10-20-16(12-17)8-5-11-25-20/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3
• InChIKey: VJOFXDBCZJDWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-6-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.640119
• LogD (pH = 7.4): 3.6401196
• Log P: 3.6401196
• 摩尔折射率: 99.9999 cm^3
• 极化性: 38.763187 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4