N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 459073
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCC3c4c(CCO3)cccc4)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-36-18-27(34)32-25-16-22(29(35)30-17-26-23-10-6-5-9-21(23)12-14-37-26)15-24-28(25)33(19-31-24)13-11-20-7-3-2-4-8-20/h2-10,15-16,19,26H,11-14,17-18H2,1H3,(H,30,35)(H,32,34)
• InChIKey: LZGXWDNEFAQPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3260543
• LogD (pH = 7.4): 3.4101233
• Log P: 3.4113727
• 摩尔折射率: 143.1602 cm^3
• 极化性: 54.854046 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 3.98
• LOG S: -6.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8