7-(2-methoxyacetamido)-N-methyl-N-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 329923
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C(=O)(c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1)N(C1CCOCC1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C25H30N4O4/c1-28(20-9-12-33-13-10-20)25(31)19-14-21-24(22(15-19)27-23(30)16-32-2)29(17-26-21)11-8-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3,(H,27,30)
• InChIKey: ALBNXHRVQXYACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N-methyl-N-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N-methyl-N-(oxan-4-yl)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7363628
• LogD (pH = 7.4): 1.8178741
• Log P: 1.8190818
• 摩尔折射率: 127.8965 cm^3
• 极化性: 49.027966 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.29
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7