1-[2-({[2-(1H-indol-1-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 405835
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: n1(ccc2c1cccc2)CCNCc1c(OCC(CN2CCOCC2)O)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H33N3O4/c1-30-24-8-4-6-21(25(24)32-19-22(29)18-27-13-15-31-16-14-27)17-26-10-12-28-11-9-20-5-2-3-7-23(20)28/h2-9,11,22,26,29H,10,12-19H2,1H3
• InChIKey: CMPPOQZOFSGKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(1H-indol-1-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(indol-1-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[2-(1H-indol-1-yl)ethyl]amino}methyl)-6-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4323728
• LogD (pH = 7.4): 1.1762801
• Log P: 2.5102203
• 摩尔折射率: 125.3607 cm^3
• 极化性: 50.296776 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.77
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 10