N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 659659
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CCC2(OCC2)CC1)Nc1c(c(C(=O)NCCOC)ccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C19H27N3O4/c1-14-15(17(23)20-9-13-25-2)4-3-5-16(14)21-18(24)22-10-6-19(7-11-22)8-12-26-19/h3-5H,6-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FYPYEBVCMAQCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: N-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2696905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6389144
• LogD (pH = 7.4): 0.63891405
• Log P: 0.63891464
• 摩尔折射率: 100.7124 cm^3
• 极化性: 37.48324 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5