2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 519541
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N([C@@H]1[C@H](NC2CCOCC2)CC1)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)COc1cccc(c1C)C
• InChI: InChI=1S/C19H28N2O3/c1-13-4-3-5-18(14(13)2)24-12-19(22)21-17-7-6-16(17)20-15-8-10-23-11-9-15/h3-5,15-17,20H,6-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: GQXNARTWUAIDRM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]acetamide
• 别名: 2-(2,3-dimethylphenoxy)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.419462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.332002
• LogD (pH = 7.4): -0.34950998
• Log P: 1.8592484
• 摩尔折射率: 93.4884 cm^3
• 极化性: 36.761665 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6