1-cyclohexyl-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 566920
• 分子式: C16H29N3O4
• 平均质量: 327.41916
• 单一同位素质量: 327.21580642
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(CC1)C1CCCCC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C16H29N3O4/c1-23-10-7-17-16(22)19-9-8-18(11-13(12-19)15(20)21)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,17,22)(H,20,21)
• InChIKey: UXQHGTSOWFYEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclohexyl-4-{[(2-methoxyethyl)amino]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.512878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1595452
• LogD (pH = 7.4): -2.1591747
• Log P: -2.1571145
• 摩尔折射率: 86.7814 cm^3
• 极化性: 33.873722 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.85
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5