1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 527481
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(c2cc(NC(=O)NCc3cc4c(OCCCO4)cc3)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H21N3O5/c1-23-15-10-14(4-6-16(15)28-12-19(23)24)22-20(25)21-11-13-3-5-17-18(9-13)27-8-2-7-26-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25)
• InChIKey: DBSDARVCXGMMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.831537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0440863
• LogD (pH = 7.4): 1.0440861
• Log P: 1.0440863
• 摩尔折射率: 102.8128 cm^3
• 极化性: 38.802483 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3