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

• ChemBase编号: 569234
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(cnc2c1cccc2)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-25-16-7-6-15-8-14(12-26-19(15)9-16)10-21-20(24)11-23-13-22-17-4-2-3-5-18(17)23/h2-7,9,13-14H,8,10-12H2,1H3,(H,21,24)
• InChIKey: GSFGOLIDNIRCHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7332758
• LogD (pH = 7.4): 2.003271
• Log P: 2.0086854
• 摩尔折射率: 97.6039 cm^3
• 极化性: 38.957745 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.46
• LOG S: -3.86
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5