N-(furan-3-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 393125
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cocc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cocc1
• InChI: InChI=1S/C19H21N3O4/c23-15-4-2-14(3-5-15)22-17-6-1-13(9-16(17)21-19(22)25)18(24)20-10-12-7-8-26-11-12/h1,6-9,11,14-15,23H,2-5,10H2,(H,20,24)(H,21,25)/t14-,15-
• InChIKey: YGDYYZGNDVMHAT-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-furylmethyl)-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727769
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5419956
• LogD (pH = 7.4): 1.5419939
• Log P: 1.5419958
• 摩尔折射率: 96.8955 cm^3
• 极化性: 35.883507 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.54
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 4