8-methoxy-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 528731
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1ccncc1)CC(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)12-23(13-16-7-9-22-10-8-16)21(24)18-11-17-5-4-6-19(25-3)20(17)26-14-18/h4-10,15,18H,11-14H2,1-3H3
• InChIKey: XUBCTXQGDCYNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-isobutyl-8-methoxy-N-(pyridin-4-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.802922
• LogD (pH = 7.4): 2.9109063
• Log P: 2.912526
• 摩尔折射率: 100.7964 cm^3
• 极化性: 39.265972 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6