2-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpropanamide

• ChemBase编号: 713004
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(NCC1Cc2c(OC1)cc(cc2)OC)C(N)(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C(N)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,16)14(18)17-8-10-6-11-4-5-12(19-3)7-13(11)20-9-10/h4-5,7,10H,6,8-9,16H2,1-3H3,(H,17,18)
• InChIKey: KYQJHDHKUNNORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpropanamide
• IUPAC传统名: 2-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpropanamide
• 别名: N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 15.213413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8821185
• LogD (pH = 7.4): -0.358191
• Log P: 0.90157646
• 摩尔折射率: 76.8647 cm^3
• 极化性: 30.261572 Å^3
• 极化表面积: 73.58 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: 1.05
• LOG S: -2.13
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 4