N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 612307
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nnc(o1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C18H21N5O4/c1-10-21-22-16(27-10)9-19-17(25)11-2-7-15-14(8-11)20-18(26)23(15)12-3-5-13(24)6-4-12/h2,7-8,12-13,24H,3-6,9H2,1H3,(H,19,25)(H,20,26)/t12-,13-
• InChIKey: ZVTIYRHCQDUWNM-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.718533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.42057902
• LogD (pH = 7.4): -0.42058083
• Log P: -0.42057887
• 摩尔折射率: 99.0754 cm^3
• 极化性: 35.967937 Å^3
• 极化表面积: 120.59 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: 6
• 质子供体: 3
• Log P: -0.11
• LOG S: -3.36
• 极化表面积: 126.04 Å^2
• 可自由旋转的化学键: 4