N,N,3-trimethyl-4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 844396
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(c1cc(c(NC(=O)NCCCC2COCC2)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCCC1COCC1
• InChI: InChI=1S/C18H27N3O3/c1-13-11-15(17(22)21(2)3)6-7-16(13)20-18(23)19-9-4-5-14-8-10-24-12-14/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H2,19,20,23)
• InChIKey: RNQLTEAKLHLQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,3-trimethyl-4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• 别名: N,N,3-trimethyl-4-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.102587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7788559
• LogD (pH = 7.4): 1.7788552
• Log P: 1.778856
• 摩尔折射率: 96.3019 cm^3
• 极化性: 35.64928 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6