3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(furan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 743541
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(Nc1c(OCc2occc2)cccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccco1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C20H27N3O4/c1-23(2)20(9-12-25-13-10-20)15-21-19(24)22-17-7-3-4-8-18(17)27-14-16-6-5-11-26-16/h3-8,11H,9-10,12-15H2,1-2H3,(H2,21,22,24)
• InChIKey: BSILUCFCDQHZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(furan-2-ylmethoxy)phenyl]urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-[2-(2-furylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.97529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6182305
• LogD (pH = 7.4): -0.07656876
• Log P: 1.6317345
• 摩尔折射率: 104.3453 cm^3
• 极化性: 39.71211 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 7