1-(cyclohex-1-en-1-ylmethyl)-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 677373
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCC1=CCCCC1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCC1=CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-22(2)15-11-17-16(23(3)19(26)24(17)4)10-14(15)21-18(25)20-12-13-8-6-5-7-9-13/h8,10-11H,5-7,9,12H2,1-4H3,(H2,20,21,25)
• InChIKey: OOVKNIOWVDOBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2576013
• LogD (pH = 7.4): 2.2579453
• Log P: 2.2579503
• 摩尔折射率: 105.6096 cm^3
• 极化性: 38.366287 Å^3
• 极化表面积: 67.92 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: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 4