1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 602916
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nocc1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1nocc1
• InChI: InChI=1S/C22H26N4O3/c27-21(23-13-17-10-11-29-24-17)16-8-9-19-20(12-16)25(14-15-6-7-15)22(28)26(19)18-4-2-1-3-5-18/h8-12,15,18H,1-7,13-14H2,(H,23,27)
• InChIKey: KBMORTQWIKBAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(isoxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0600624
• LogD (pH = 7.4): 3.0600626
• Log P: 3.0600626
• 摩尔折射率: 108.6903 cm^3
• 极化性: 40.99509 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.62
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6