3-cyclopropyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-(pyridin-2-ylmethyl)urea

• ChemBase编号: 774051
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(C1CC1)Cc1ncccc1)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccn1)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C22H27N3O3/c26-22(25(19-9-10-19)15-18-5-1-3-13-23-18)24-17-7-11-20(12-8-17)28-16-21-6-2-4-14-27-21/h1,3,5,7-8,11-13,19,21H,2,4,6,9-10,14-16H2,(H,24,26)
• InChIKey: WQMZZVBHAJJWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(oxan-2-ylmethoxy)phenyl]-3-(pyridin-2-ylmethyl)urea
• 别名: N-cyclopropyl-N-(pyridin-2-ylmethyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.9512825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.066465
• LogD (pH = 7.4): 3.0838594
• Log P: 3.0840864
• 摩尔折射率: 107.8547 cm^3
• 极化性: 41.52131 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.26
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7