3-[2-(1H-indol-1-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 590362
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(ccc2c1cccc2)CCNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-22(23-10-12-26-11-9-19-3-1-2-4-21(19)26)24-20-7-5-18(6-8-20)17-25-13-15-28-16-14-25/h1-9,11H,10,12-17H2,(H2,23,24,27)
• InChIKey: VDYZXPXFRSZXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-1-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(indol-1-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.561613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.59277
• LogD (pH = 7.4): 2.8427646
• Log P: 2.948142
• 摩尔折射率: 112.1838 cm^3
• 极化性: 43.69325 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.13
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6