N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 444822
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(CC1Oc3c(C1)cccc3)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C29H30N4O4/c1-32(17-23-14-21-10-6-7-11-26(21)37-23)29(35)22-15-24-28(25(16-22)31-27(34)18-36-2)33(19-30-24)13-12-20-8-4-3-5-9-20/h3-11,15-16,19,23H,12-14,17-18H2,1-2H3,(H,31,34)
• InChIKey: OCUQOFHBRDEMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.518718
• LogD (pH = 7.4): 3.6003907
• Log P: 3.601601
• 摩尔折射率: 142.953 cm^3
• 极化性: 54.92066 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8