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

• ChemBase编号: 709726
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H27N3O4/c1-26-16-4-5-17-15(10-16)11-18(21-17)19(24)23-8-9-27-14-20(25,13-23)12-22-6-2-3-7-22/h4-5,10-11,21,25H,2-3,6-9,12-14H2,1H3
• InChIKey: JYPMEFZSKXIEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.555669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6229582
• LogD (pH = 7.4): -1.0869901
• Log P: 0.6317054
• 摩尔折射率: 102.8437 cm^3
• 极化性: 40.683907 Å^3
• 极化表面积: 78.03 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: 0.09
• LOG S: -2.44
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 4