N-ethyl-3-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)carbamoyl]amino}-2-methylbenzamide

• ChemBase编号: 794450
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NCC1(CCCC1)N(CC)C
• InChI: InChI=1S/C20H32N4O2/c1-5-21-18(25)16-10-9-11-17(15(16)3)23-19(26)22-14-20(24(4)6-2)12-7-8-13-20/h9-11H,5-8,12-14H2,1-4H3,(H,21,25)(H2,22,23,26)
• InChIKey: GXVRVLCYULKXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)carbamoyl]amino}-2-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[({1-[ethyl(methyl)amino]cyclopentyl}methyl)carbamoyl]amino}-2-methylbenzamide
• 别名: N-ethyl-3-({[({1-[ethyl(methyl)amino]cyclopentyl}methyl)amino]carbonyl}amino)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.417211
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.71982837
• LogD (pH = 7.4): 0.43933368
• Log P: 2.6995554
• 摩尔折射率: 107.3298 cm^3
• 极化性: 40.15268 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7