3-[2-(morpholin-4-ylmethyl)phenyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 678268
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1c2c(CCC1)cccc2)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(24-21-11-5-8-17-6-1-3-9-19(17)21)23-20-10-4-2-7-18(20)16-25-12-14-27-15-13-25/h1-4,6-7,9-10,21H,5,8,11-16H2,(H2,23,24,26)
• InChIKey: WLQAYCUQNGRRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.063325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7468305
• LogD (pH = 7.4): 3.5098107
• Log P: 3.537249
• 摩尔折射率: 108.906 cm^3
• 极化性: 41.349396 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4