2-(methoxymethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 662401
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H31N5O4/c1-29-22(17-33-2)28-21-16-19(27-23(31)14-18-6-4-3-5-7-18)15-20(24(21)29)25(32)26-8-9-30-10-12-34-13-11-30/h3-7,15-16H,8-14,17H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: HXORSDGSSJUZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-3-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: 2-(methoxymethyl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6727112
• LogD (pH = 7.4): 1.357251
• Log P: 1.3786339
• 摩尔折射率: 131.4129 cm^3
• 极化性: 50.62877 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.09
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8