3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 833114
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H26ClN3O3/c18-16-13-15(24-19-16)4-5-17(22)21-7-2-1-3-14(21)6-8-20-9-11-23-12-10-20/h13-14H,1-12H2
• InChIKey: DSLWJMOGFFAQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(2-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19704357
• LogD (pH = 7.4): 1.238946
• Log P: 1.4190702
• 摩尔折射率: 94.693 cm^3
• 极化性: 36.080906 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6