1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 562482
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O4/c1-22(2)20(25)21-12-19(24)23-8-9-27-18(13-23)16-5-4-15-11-17(26-3)7-6-14(15)10-16/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: LDLZKBIXRRAZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.898331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8231324
• LogD (pH = 7.4): 0.8231324
• Log P: 0.8231324
• 摩尔折射率: 101.8036 cm^3
• 极化性: 40.429024 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4