1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 321382
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c(OCc2occc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C21H23N3O4/c1-24(13-18-16-8-2-4-10-19(16)28-23-18)21(25)22-17-9-3-5-11-20(17)27-14-15-7-6-12-26-15/h3,5-7,9,11-12H,2,4,8,10,13-14H2,1H3,(H,22,25)
• InChIKey: XOFGAPHBODWBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-[2-(2-furylmethoxy)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.853693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3386483
• LogD (pH = 7.4): 3.338635
• Log P: 3.3386495
• 摩尔折射率: 105.9039 cm^3
• 极化性: 39.24895 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.53
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6