3-{2-[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 435892
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2ncc(cc2Cl)C)CC1
• Canonical SMILES: Cc1cnc(c(c1)Cl)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H21ClN4O2/c1-14-12-15(20)18(21-13-14)23-9-6-22(7-10-23)8-11-24-16-4-2-3-5-17(16)26-19(24)25/h2-5,12-13H,6-11H2,1H3
• InChIKey: CCKTZHBWXATLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(3-chloro-5-methylpyridin-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.443288
• LogD (pH = 7.4): 3.4009001
• Log P: 3.4468281
• 摩尔折射率: 101.9504 cm^3
• 极化性: 38.65668 Å^3
• 极化表面积: 48.91 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: 3.83
• LOG S: -4.18
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4