ethyl 3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}azepane-1-carboxylate

• ChemBase编号: 789503
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)OCC)CC(NC(=O)Nc2cc3c(OCO3)cc2)CCCC1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O5/c1-2-23-17(22)20-8-4-3-5-13(10-20)19-16(21)18-12-6-7-14-15(9-12)25-11-24-14/h6-7,9,13H,2-5,8,10-11H2,1H3,(H2,18,19,21)
• InChIKey: CCRBBBWELLKBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}azepane-1-carboxylate
• IUPAC传统名: ethyl 3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}azepane-1-carboxylate
• 别名: ethyl 3-{[(1,3-benzodioxol-5-ylamino)carbonyl]amino}azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.619308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8560914
• LogD (pH = 7.4): 1.8560911
• Log P: 1.8560914
• 摩尔折射率: 90.736 cm^3
• 极化性: 34.7995 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.79
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4