3-(3-chloro-1,2-oxazol-5-yl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 452280
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c19-16-10-15(25-21-16)5-6-17(24)22-8-1-2-14(12-22)18-20-7-9-23(18)11-13-3-4-13/h7,9-10,13-14H,1-6,8,11-12H2
• InChIKey: CRGXFGARRBPAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4166515
• LogD (pH = 7.4): 2.0545073
• Log P: 2.0832908
• 摩尔折射率: 96.7982 cm^3
• 极化性: 36.504234 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6