3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 843555
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1nc2c(n1CCC(=O)N1C(CC(=O)N3CCCC3)COCC1)cccc2
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCCC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-11-12-27-14-15(23)13-19(26)22-8-3-4-9-22/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: HVYFVORGMUYKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one
• 别名: 1-(3-oxo-3-{3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}propyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3828292
• LogD (pH = 7.4): 0.3828334
• Log P: 0.38283345
• 摩尔折射率: 110.359 cm^3
• 极化性: 39.374523 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5