3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 497398
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)NCC2CNCCOC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c(o1)cccc2)NCC1CNCCOC1
• InChI: InChI=1S/C20H22N4O3/c25-20(22-12-14-11-21-9-10-26-13-14)23-16-7-5-15(6-8-16)19-24-17-3-1-2-4-18(17)27-19/h1-8,14,21H,9-13H2,(H2,22,23,25)
• InChIKey: RLJJHQAZHYIZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[4-(1,3-benzoxazol-2-yl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.959514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2399747
• LogD (pH = 7.4): -0.20456551
• Log P: 1.9433585
• 摩尔折射率: 112.6174 cm^3
• 极化性: 40.814922 Å^3
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4