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

• ChemBase编号: 748843
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-3-25-18-9-5-4-8-17(18)24-20(25)11-12-23-22(26)16-13-15-7-6-10-19(27-2)21(15)28-14-16/h4-10,16H,3,11-14H2,1-2H3,(H,23,26)
• InChIKey: FPOCHKGQTJJMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6720529
• LogD (pH = 7.4): 2.8365362
• Log P: 2.8391404
• 摩尔折射率: 106.8946 cm^3
• 极化性: 42.56401 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 3.36
• LOG S: -4.84
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6