4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide

• ChemBase编号: 754421
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1ccc(cc1)CNCC(=O)NC1CCCCCCC1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-20-19(24)16-11-9-15(10-12-16)13-21-14-18(23)22-17-7-5-3-2-4-6-8-17/h9-12,17,21H,2-8,13-14H2,1H3,(H,20,24)(H,22,23)
• InChIKey: PQPBWYWVTYJWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide
• IUPAC传统名: 4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide
• 别名: 4-({[2-(cyclooctylamino)-2-oxoethyl]amino}methyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.734516
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26990795
• LogD (pH = 7.4): 1.4640756
• Log P: 2.1890357
• 摩尔折射率: 96.3008 cm^3
• 极化性: 37.259106 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.48
• LOG S: -3.74
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6