N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 536036
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1[nH]c2c(c1C)cc(cc2)Cl)C(C)C
• InChI: InChI=1S/C19H25ClN2O2/c1-10(2)17-8-14(21-12(4)23)9-18(24-17)19-11(3)15-7-13(20)5-6-16(15)22-19/h5-7,10,14,17-18,22H,8-9H2,1-4H3,(H,21,23)/t14-,17-,18+/m1/s1
• InChIKey: PYWMEOGSAOVNAV-OLMNPRSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-isopropyloxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(5-chloro-3-methyl-1H-indol-2-yl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.231284
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3791134
• LogD (pH = 7.4): 3.3791134
• Log P: 3.3791134
• 摩尔折射率: 96.3453 cm^3
• 极化性: 38.738274 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.2
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3