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

• ChemBase编号: 447225
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O2/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/h1-8H,9-17H2,(H2,23,24,27)
• InChIKey: ZDHRGFFKHIZAKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4109888
• LogD (pH = 7.4): 2.668166
• Log P: 2.7736363
• 摩尔折射率: 113.9388 cm^3
• 极化性: 42.488586 Å^3
• 极化表面积: 56.84 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: 2.02
• LOG S: -3.7
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6