N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 365166
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1Cc3c(OC1)cccc3)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-26-19-8-7-17(12-18(19)25-22(26)23-9-10-28-2)21(27)24-13-15-11-16-5-3-4-6-20(16)29-14-15/h3-8,12,15H,9-11,13-14H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: XBVRIBSFCZWIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.670068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8782775
• LogD (pH = 7.4): 2.439322
• Log P: 2.4560087
• 摩尔折射率: 113.0229 cm^3
• 极化性: 43.494488 Å^3
• 极化表面积: 77.41 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.22
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7