5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 415707
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: n1(c(nc2c1c(C(=O)N(CC=C)CC=C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: C=CCN(C(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1)CC=C
• InChI: InChI=1S/C26H34N4O3/c1-4-12-30(13-5-2)26(32)20-16-19(27-23(31)15-18-9-6-7-10-18)17-21-24(20)29(3)25(28-21)22-11-8-14-33-22/h4-5,16-18,22H,1-2,6-15H2,3H3,(H,27,31)
• InChIKey: IVISELNHXILADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-3-methyl-2-(oxolan-2-yl)-N,N-bis(prop-2-en-1-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N,N-diallyl-5-[(cyclopentylacetyl)amino]-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.428699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8984158
• LogD (pH = 7.4): 3.9055226
• Log P: 3.9056144
• 摩尔折射率: 131.2821 cm^3
• 极化性: 50.495113 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9