1-ethyl-3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 535309
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC)CC1CCCCO1
• InChI: InChI=1S/C21H27N3O4/c1-3-24(15-19-7-4-5-12-27-19)21(25)23-16-10-11-20(22-14-16)28-18-9-6-8-17(13-18)26-2/h6,8-11,13-14,19H,3-5,7,12,15H2,1-2H3,(H,23,25)
• InChIKey: GNHBQXMFHFCUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• 别名: N-ethyl-N'-[6-(3-methoxyphenoxy)pyridin-3-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.334409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2641158
• LogD (pH = 7.4): 3.2641244
• Log P: 3.2641294
• 摩尔折射率: 107.856 cm^3
• 极化性: 41.15852 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7