2-chloro-N,N-dimethyl-5-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 654849
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC[C@@H]1NCCC1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N(C)C)Cl)NCC[C@H]1CCCN1
• InChI: InChI=1S/C16H23ClN4O2/c1-21(2)15(22)13-10-12(5-6-14(13)17)20-16(23)19-9-7-11-4-3-8-18-11/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H2,19,20,23)/t11-/m1/s1
• InChIKey: JQKCWSRHCWGPRL-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-5-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-5-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N,N-dimethyl-5-{[({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.257837
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.076443
• LogD (pH = 7.4): -1.9828435
• Log P: 1.1642447
• 摩尔折射率: 92.972 cm^3
• 极化性: 34.780895 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5