4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 391094
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: c12c(scc2)CCN(C1)Cc1cc2CN(Cc3cc4c(c(c3)OC)OCO4)CCOc2cc1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCc3c(C2)ccs3)cc2c1OCO2
• InChI: InChI=1S/C26H28N2O4S/c1-29-23-11-19(12-24-26(23)32-17-31-24)14-28-7-8-30-22-3-2-18(10-21(22)16-28)13-27-6-4-25-20(15-27)5-9-33-25/h2-3,5,9-12H,4,6-8,13-17H2,1H3
• InChIKey: JAMLPLFPBJGLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2665869
• LogD (pH = 7.4): 3.839329
• Log P: 4.3941216
• 摩尔折射率: 129.4028 cm^3
• 极化性: 50.060333 Å^3
• 极化表面积: 43.4 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: 0
• Log P: 4.82
• LOG S: -2.35
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4