4-(2H-1,3-benzodioxole-5-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 449855
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H24N2O4S/c28-25(18-2-4-22-23(12-18)31-16-30-22)27-8-9-29-21-3-1-17(11-20(21)15-27)13-26-7-5-24-19(14-26)6-10-32-24/h1-4,6,10-12H,5,7-9,13-16H2
• InChIKey: PCCFZQAYIXEGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxole-5-carbonyl)-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-(2H-1,3-benzodioxole-5-carbonyl)-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylcarbonyl)-7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• LogD (pH = 7.4): 3.4052076
• Log P: 3.9083884
• 摩尔折射率: 123.2687 cm^3
• 极化性: 47.0202 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6890651

Provided by Chembridge

• Log P: 4.14
• LOG S: -3.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0