N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 761065
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)c(cc1)C)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)NC(=O)C1CCCC1)C)CCCC1CCCO1
• InChI: InChI=1S/C22H33N3O3/c1-16-11-12-18(15-20(16)24-21(26)17-7-3-4-8-17)23-22(27)25(2)13-5-9-19-10-6-14-28-19/h11-12,15,17,19H,3-10,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: YDMOJWNKCZRTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-methyl-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{2-methyl-5-[({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.381321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7407396
• LogD (pH = 7.4): 3.740739
• Log P: 3.7407396
• 摩尔折射率: 113.6612 cm^3
• 极化性: 42.482216 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7