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

• ChemBase编号: 861084
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-26-16-7-6-15-8-14(11-28-19(15)9-16)10-22-21(25)13-27-12-20-23-17-4-2-3-5-18(17)24-20/h2-7,9,14H,8,10-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VULJNURINKXAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.186019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6623892
• LogD (pH = 7.4): 1.732905
• Log P: 1.7339524
• 摩尔折射率: 103.6013 cm^3
• 极化性: 41.488926 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 7