N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 316587
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N(Cc1nc3c([nH]1)cccc3)C)c2)C1CCC1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(cc2c1n(C)c(n2)C1CCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H30N6O3/c1-32(15-23-28-18-9-3-4-10-19(18)29-23)27(35)17-13-20-24(33(2)25(30-20)16-7-5-8-16)21(14-17)31-26(34)22-11-6-12-36-22/h3-4,9-10,13-14,16,22H,5-8,11-12,15H2,1-2H3,(H,28,29)(H,31,34)
• InChIKey: JUIUDZVDXRVPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclobutyl-N,1-dimethyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-cyclobutyl-N,1-dimethyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.15
• LOG S: -6.8
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 136.6307 cm^3
• 极化性: 53.75824 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.16326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6185946
• LogD (pH = 7.4): 2.889636
• Log P: 2.8938425