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

• ChemBase编号: 592452
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-23-17-6-4-3-5-16(17)22-19(23)11-21-20(24)14-9-13-7-8-15(25-2)10-18(13)26-12-14/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: HELWQHUMROZSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.265837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1509109
• LogD (pH = 7.4): 2.2439811
• Log P: 2.2453196
• 摩尔折射率: 97.4466 cm^3
• 极化性: 38.875645 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4