N-[5-(dimethylamino)-2-methylphenyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 502519
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2cc(N(C)C)ccc2C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1cc(ccc1C)N(C)C
• InChI: InChI=1S/C18H27N7O3/c1-13-5-6-14(23(2)3)11-15(13)19-18(26)24-7-10-28-16(12-24)17-20-21-22-25(17)8-9-27-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,26)
• InChIKey: QSUPJYAOXMGQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethylamino)-2-methylphenyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[5-(dimethylamino)-2-methylphenyl]-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413092
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0051472
• LogD (pH = 7.4): 1.0689363
• Log P: 1.0698138
• 摩尔折射率: 120.1404 cm^3
• 极化性: 39.292507 Å^3
• 极化表面积: 97.64 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.4
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6