1-(2-methoxyethyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 416390
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2OCCOc2cc1C)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O4/c1-14-11-17-18(26-10-9-25-17)12-16(14)21-19(23)22(7-8-24-2)13-15-5-3-4-6-20-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: RMLREDNEGJJKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.653519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8749812
• LogD (pH = 7.4): 1.8923867
• Log P: 1.8926138
• 摩尔折射率: 98.3667 cm^3
• 极化性: 37.34711 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.06
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6