N-{2-[4-(dimethylamino)phenyl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 557051
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCCc2ccc(N(C)C)cc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-23(2)18-9-7-15(8-10-18)11-12-22-21(24)17-13-16-5-4-6-19(25-3)20(16)26-14-17/h4-10,17H,11-14H2,1-3H3,(H,22,24)
• InChIKey: BTYZPEOCJRQHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.590745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9577782
• LogD (pH = 7.4): 3.0574923
• Log P: 3.058924
• 摩尔折射率: 103.496 cm^3
• 极化性: 39.465393 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6