2-chloro-N-ethyl-4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzamide

• ChemBase编号: 694451
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(c(cc(NC(=O)NC2CC3(OC2)CCCC3)cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H24ClN3O3/c1-2-20-16(23)14-6-5-12(9-15(14)19)21-17(24)22-13-10-18(25-11-13)7-3-4-8-18/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: UXPSOETUQIKXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N-ethyl-4-{[(1-oxaspiro[4.4]non-3-ylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.674163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3159525
• LogD (pH = 7.4): 2.3159504
• Log P: 2.3159525
• 摩尔折射率: 97.9358 cm^3
• 极化性: 36.92891 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4