N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase编号: 397477
• 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(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NC(=O)C1CCCC1)C)CC1CCCCO1
• InChI: InChI=1S/C22H33N3O3/c1-3-25(15-19-10-6-7-13-28-19)22(27)23-18-12-11-16(2)20(14-18)24-21(26)17-8-4-5-9-17/h11-12,14,17,19H,3-10,13,15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: RWKWKUHMTVMFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• 别名: N-[5-({[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)-2-methylphenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.35436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9647937
• LogD (pH = 7.4): 3.9647932
• Log P: 3.9647937
• 摩尔折射率: 113.5008 cm^3
• 极化性: 42.482212 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6