3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 859976
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCN1c3c(CC1)cccc3)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14-20(26)24(2)18-13-16(7-8-19(18)28-14)23-21(27)22-10-12-25-11-9-15-5-3-4-6-17(15)25/h3-8,13-14H,9-12H2,1-2H3,(H2,22,23,27)
• InChIKey: NCEAZAQLBKFEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.851459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2576652
• LogD (pH = 7.4): 2.2648458
• Log P: 2.2649384
• 摩尔折射率: 108.6985 cm^3
• 极化性: 40.31478 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4