N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 693711
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c2c1cc(CC(=O)NCC1Cc3c(OC1)cc(cc3)OC)cc2)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23N3O3/c1-13-23-18-6-3-14(8-19(18)24-13)9-21(25)22-11-15-7-16-4-5-17(26-2)10-20(16)27-12-15/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: KXCUNCGJESRWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.676311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3113366
• LogD (pH = 7.4): 2.037558
• Log P: 2.067839
• 摩尔折射率: 102.3709 cm^3
• 极化性: 40.71795 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: 2.04
• LOG S: -3.61
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5