2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 416156
• 分子式: C19H21ClN2O5
• 平均质量: 392.83344
• 单一同位素质量: 392.11389946
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2c(cc3c(c2)OCCO3)Cl)COC1
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H21ClN2O5/c1-11-4-14(27-22-11)5-13-9-24-10-16(13)21-19(23)7-12-6-17-18(8-15(12)20)26-3-2-25-17/h4,6,8,13,16H,2-3,5,7,9-10H2,1H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: SRAZFHNQJCFVBD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.623206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3638312
• LogD (pH = 7.4): 1.3638363
• Log P: 1.3638365
• 摩尔折射率: 98.6342 cm^3
• 极化性: 38.02306 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.2
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5