10-methoxy-5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 684212
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H25NO5/c1-23-17-6-3-5-15-13-22(7-4-8-27-21(15)17)14-16-11-19-20(12-18(16)24-2)26-10-9-25-19/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3
• InChIKey: QPPCQPPSPFOWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0088924
• LogD (pH = 7.4): 2.406863
• Log P: 2.5676692
• 摩尔折射率: 102.4567 cm^3
• 极化性: 39.945248 Å^3
• 极化表面积: 49.39 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: 0
• Log P: 2.9
• LOG S: -3.38
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 4