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

• ChemBase编号: 450858
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1c(c(NC(=O)NCc2cc3c(OCCCO3)cc2)ccc1OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H21N3O5/c1-23-16-7-5-13(17(21-16)24-2)20-18(22)19-11-12-4-6-14-15(10-12)26-9-3-8-25-14/h4-7,10H,3,8-9,11H2,1-2H3,(H2,19,20,22)
• InChIKey: KYBRTVBADIWIRC-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-(2,6-dimethoxypyridin-3-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,6-dimethoxypyridin-3-yl)urea
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(2,6-dimethoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.379029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0545418
• LogD (pH = 7.4): 2.0545087
• Log P: 2.0545523
• 摩尔折射率: 96.3263 cm^3
• 极化性: 36.28767 Å^3
• 极化表面积: 90.94 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 5