1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 624754
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc2c1CCCC2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-25-14-13-23(15-17-9-4-5-12-21-17)20(24)22-19-11-6-8-16-7-2-3-10-18(16)19/h4-6,8-9,11-12H,2-3,7,10,13-15H2,1H3,(H,22,24)
• InChIKey: WMHWKYDSLSNQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.3006814
• LogD (pH = 7.4): 3.3180869
• Log P: 3.318314
• 摩尔折射率: 99.8503 cm^3
• 极化性: 37.73354 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.460806
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.95
• LOG S: -2.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3