2-methyl-1-[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-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 667055
• 分子式: C30H31NO4S
• 平均质量: 501.63644
• 单一同位素质量: 501.19737948
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: CC(C(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccc2c(c1)c1ccccc1s2)C
• InChI: InChI=1S/C30H31NO4S/c1-19(2)30(32)31-10-12-34-29-23(16-31)13-22(15-26(29)35-18-20-9-11-33-17-20)21-7-8-28-25(14-21)24-5-3-4-6-27(24)36-28/h3-8,13-15,19-20H,9-12,16-18H2,1-2H3
• InChIKey: HQLCPYRYLGZDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[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-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[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-benzoxazepin-4-yl]propan-1-one
• 别名: 7-dibenzo[b,d]thien-2-yl-4-isobutyryl-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): 5.5357995
• LogD (pH = 7.4): 5.5357995
• Log P: 5.5357995
• 摩尔折射率: 142.335 cm^3
• 极化性: 58.904125 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: 5.62
• LOG S: -6.93
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4