4-cyclobutanecarbonyl-9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 462672
• 分子式: C31H31NO4S
• 平均质量: 513.64714
• 单一同位素质量: 513.19737948
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccc2c(c1)c1ccccc1s2)C1CCC1
• InChI: InChI=1S/C31H31NO4S/c33-31(21-4-3-5-21)32-11-13-35-30-24(17-32)14-23(16-27(30)36-19-20-10-12-34-18-20)22-8-9-29-26(15-22)25-6-1-2-7-28(25)37-29/h1-2,6-9,14-16,20-21H,3-5,10-13,17-19H2
• InChIKey: ZZBHIXWSDHZTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-7-dibenzo[b,d]thien-2-yl-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.516642
• LogD (pH = 7.4): 5.516642
• Log P: 5.516642
• 摩尔折射率: 145.1338 cm^3
• 极化性: 60.01138 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.69
• LOG S: -7.12
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5