8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 764945
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(c[nH]c1C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1c[nH]c(n1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-16-7-13(18-10)8-17-12-6-11-4-3-5-14(19-2)15(11)20-9-12/h3-5,7,12,17H,6,8-9H2,1-2H3,(H,16,18)
• InChIKey: DDMGNWIUDBEZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 13.445423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.226164
• LogD (pH = 7.4): 0.43213904
• Log P: 1.2036952
• 摩尔折射率: 76.1745 cm^3
• 极化性: 29.77979 Å^3
• 极化表面积: 59.17 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: 2
• Log P: 1.66
• LOG S: -2.35
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3