10-methoxy-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 597187
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1Cc3c(OCCC1)c(OC)ccc3)cc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C20H21N3O5/c1-22-15-8-7-14(11-17(15)28-20(22)25)21-19(24)23-9-4-10-27-18-13(12-23)5-3-6-16(18)26-2/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: AGWFDVVJFVGQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: 10-methoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: 10-methoxy-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.01179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.844775
• LogD (pH = 7.4): 1.844774
• Log P: 1.8447751
• 摩尔折射率: 103.1486 cm^3
• 极化性: 38.795437 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2