3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]-3-(propan-2-yl)urea

• ChemBase编号: 727337
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc(cc1)OCC1CCCCO1)Cc1nccn1C)C
• InChI: InChI=1S/C21H30N4O3/c1-16(2)25(14-20-22-11-12-24(20)3)21(26)23-17-7-9-18(10-8-17)28-15-19-6-4-5-13-27-19/h7-12,16,19H,4-6,13-15H2,1-3H3,(H,23,26)
• InChIKey: IRKSARWQASMYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-3-[(1-methylimidazol-2-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.945603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.158484
• LogD (pH = 7.4): 2.6888595
• Log P: 2.7064779
• 摩尔折射率: 109.6685 cm^3
• 极化性: 41.731354 Å^3
• 极化表面积: 68.62 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: 1.9
• LOG S: -3.64
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7