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

• ChemBase编号: 456218
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H22N2O5/c1-11-5-17-18(25-4-3-24-17)8-15(11)19(22)20-16-10-23-9-13(16)7-14-6-12(2)21-26-14/h5-6,8,13,16H,3-4,7,9-10H2,1-2H3,(H,20,22)/t13-,16+/m1/s1
• InChIKey: XGIGGSPNJDXCQE-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2930423
• LogD (pH = 7.4): 1.2930478
• Log P: 1.2930479
• 摩尔折射率: 94.8192 cm^3
• 极化性: 35.817646 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4