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

• ChemBase编号: 719175
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(C(=O)NCCc2nc[nH]c2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O3/c1-21-14-4-2-3-11-7-12(9-22-15(11)14)16(20)18-6-5-13-8-17-10-19-13/h2-4,8,10,12H,5-7,9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: PSDCOYVTNKLUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07313357
• LogD (pH = 7.4): 0.8102067
• Log P: 0.8622336
• 摩尔折射率: 81.4444 cm^3
• 极化性: 31.476292 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.87
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5