N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide

• ChemBase编号: 350044
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CCN(c3ncccc3)CC1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H32N6O3/c1-31-24-20(29-25(31)18-6-4-7-18)16-19(17-21(24)30-26(34)22-8-5-15-36-22)27(35)33-13-11-32(12-14-33)23-9-2-3-10-28-23/h2-3,9-10,16-18,22H,4-8,11-15H2,1H3,(H,30,34)
• InChIKey: OWZQHJQDQRJMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-cyclobutyl-3-methyl-6-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-4-yl}oxolane-2-carboxamide
• 别名: N-(2-cyclobutyl-1-methyl-5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-7-yl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.45954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9065651
• LogD (pH = 7.4): 2.8806872
• Log P: 2.9249697
• 摩尔折射率: 138.4858 cm^3
• 极化性: 52.645943 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.84
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5