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

• ChemBase编号: 355474
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-19-12-17-6-4-5-16(17)11-18(19)20(24)23-9-10-27-15-21(25,14-23)13-22-7-2-3-8-22/h11-12,25H,2-10,13-15H2,1H3
• InChIKey: SLMGYKLCXFPCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.607146
• LogD (pH = 7.4): -0.040451102
• Log P: 1.6206279
• 摩尔折射率: 104.7609 cm^3
• 极化性: 40.129986 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4