1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 760867
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCC(c1occc1)N(C)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCC(c1ccco1)N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H25N5O4/c1-22(2)15(16-7-6-8-28-16)11-20-18(25)21-12-9-13-14(10-17(12)27-5)24(4)19(26)23(13)3/h6-10,15H,11H2,1-5H3,(H2,20,21,25)
• InChIKey: AXMRVEQVTHWSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.8741665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90805846
• LogD (pH = 7.4): 0.7230711
• Log P: 1.0687091
• 摩尔折射率: 105.819 cm^3
• 极化性: 39.535328 Å^3
• 极化表面积: 90.29 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: 2
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 6