N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 723066
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-7-15-16(8-13(12)2)22-18(21-15)10-20-19(25)17-9-14(27-23-17)11-24-3-5-26-6-4-24/h7-9H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: ATKSKAMJDVVULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.734142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0019473
• LogD (pH = 7.4): 1.5409863
• Log P: 1.5515959
• 摩尔折射率: 101.5303 cm^3
• 极化性: 39.132072 Å^3
• 极化表面积: 96.28 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: 2
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5