4-(3,4-dimethoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 713132
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O5/c1-24-16-6-5-15(11-17(16)25-2)18(22)21-9-10-26-14-19(23,13-21)12-20-7-3-4-8-20/h5-6,11,23H,3-4,7-10,12-14H2,1-2H3
• InChIKey: PQDCZGGIKTYYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3,4-dimethoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(3,4-dimethoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7808716
• LogD (pH = 7.4): -1.2232746
• Log P: 0.455271
• 摩尔折射率: 98.3429 cm^3
• 极化性: 38.030285 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.71
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5