3-(2,3-dihydro-1H-inden-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea

• ChemBase编号: 761008
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COCC(N(C(=O)Nc1ccc2c(c1)CCC2)C)c1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-22(18(13-24-2)17-8-3-4-11-20-17)19(23)21-16-10-9-14-6-5-7-15(14)12-16/h3-4,8-12,18H,5-7,13H2,1-2H3,(H,21,23)
• InChIKey: KIZQZCRQLBIFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methylurea
• 别名: N'-(2,3-dihydro-1H-inden-5-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.686483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.073384
• LogD (pH = 7.4): 3.085544
• Log P: 3.0857017
• 摩尔折射率: 94.9946 cm^3
• 极化性: 35.89018 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.48
• LOG S: -2.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5