N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 700681
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCC1CCOCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-13-11-15(17(22)19-7-10-24-2)3-4-16(13)21-18(23)20-12-14-5-8-25-9-6-14/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: RMJHHDIUWRAOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.100313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0636356
• LogD (pH = 7.4): 1.063635
• Log P: 1.0636358
• 摩尔折射率: 97.8477 cm^3
• 极化性: 36.366474 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7