4-(3-{[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 403127
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1noc(c1)C1CC1)N1CCOCC1
• InChI: InChI=1S/C23H27N3O5/c27-22(26-10-12-29-13-11-26)17-2-1-3-19(14-17)30-18-6-8-25(9-7-18)23(28)20-15-21(31-24-20)16-4-5-16/h1-3,14-16,18H,4-13H2
• InChIKey: KQEBPKDNATVFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-({1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3766677
• LogD (pH = 7.4): 1.3766677
• Log P: 1.3766677
• 摩尔折射率: 114.2734 cm^3
• 极化性: 42.86255 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 0.68
• LOG S: -3.89
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5