4-(2H-1,3-benzodioxole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 719558
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24N2O5/c21-17(14-3-4-15-16(9-14)25-13-24-15)20-7-8-23-12-18(22,11-20)10-19-5-1-2-6-19/h3-4,9,22H,1-2,5-8,10-13H2
• InChIKey: YTGNFPRUJQMFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2H-1,3-benzodioxole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1,3-benzodioxol-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8409307
• LogD (pH = 7.4): -1.2818224
• Log P: 0.39384702
• 摩尔折射率: 91.1834 cm^3
• 极化性: 35.4772 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.95
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3