10-methoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 440095
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)C2Cc3c(OC2)cc(cc3)OC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C22H25NO5/c1-25-18-8-7-15-11-17(14-28-20(15)12-18)22(24)23-9-4-10-27-21-16(13-23)5-3-6-19(21)26-2/h3,5-8,12,17H,4,9-11,13-14H2,1-2H3
• InChIKey: ZZTCUEANNQNUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4589872
• LogD (pH = 7.4): 2.4589872
• Log P: 2.4589872
• 摩尔折射率: 105.0319 cm^3
• 极化性: 40.799522 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.79
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3