8-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 643711
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)N(Cc2noc(c2)C(C)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)17-9-15(20-25-17)10-21(3)19(22)14-8-13-6-5-7-16(23-4)18(13)24-11-14/h5-7,9,12,14H,8,10-11H2,1-4H3
• InChIKey: UGFMVRTYFAIQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-8-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.418968
• LogD (pH = 7.4): 2.418969
• Log P: 2.418969
• 摩尔折射率: 94.2742 cm^3
• 极化性: 36.09412 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5