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

• ChemBase编号: 593152
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1onc(c1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C23H29N3O5/c1-16(2)20-15-21(31-24-20)23(28)25-8-6-18(7-9-25)30-19-5-3-4-17(14-19)22(27)26-10-12-29-13-11-26/h3-5,14-16,18H,6-13H2,1-2H3
• InChIKey: IHXIERKSFWBANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-(3-{[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-({1-[(3-isopropyl-5-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): 1.6623795
• LogD (pH = 7.4): 1.6623802
• Log P: 1.6623802
• 摩尔折射率: 115.9727 cm^3
• 极化性: 43.575695 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: 1.16
• LOG S: -3.89
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4