1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 406253
• 分子式: C31H29N3O4S
• 平均质量: 539.64466
• 单一同位素质量: 539.18787742
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)OCCc3ncccc3)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C31H29N3O4S/c1-20-26(21(2)38-33-20)17-30(35)34-12-14-37-31-23(18-34)15-22(27-19-39-29-9-4-3-8-25(27)29)16-28(31)36-13-10-24-7-5-6-11-32-24/h3-9,11,15-16,19H,10,12-14,17-18H2,1-2H3
• InChIKey: DSFCIMSHNXZGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-[2-(2-pyridinyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3450265
• LogD (pH = 7.4): 4.5300117
• Log P: 4.5330215
• 摩尔折射率: 150.8436 cm^3
• 极化性: 59.878372 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -7.51
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7