3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 569475
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2cc(NC(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H25N3O3/c1-2-23-17-11-16(5-6-18(17)26-12-19(23)24)22-20(25)21-8-7-15-10-13-3-4-14(15)9-13/h3-6,11,13-15H,2,7-10,12H2,1H3,(H2,21,22,25)/t13-,14+,15-/m1/s1
• InChIKey: SYGXULIHAORSCS-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.867581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.888049
• LogD (pH = 7.4): 1.8880489
• Log P: 1.888049
• 摩尔折射率: 101.3596 cm^3
• 极化性: 37.89585 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5