3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 577837
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H21ClN4O2/c1-23-16-5-3-2-4-15(16)21-19(23)13-8-10-24(11-9-13)18(25)7-6-14-12-17(20)22-26-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: IZVYEZBPDNKVLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3914826
• LogD (pH = 7.4): 2.549063
• Log P: 2.5515344
• 摩尔折射率: 100.9659 cm^3
• 极化性: 39.154285 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4