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

• ChemBase编号: 491439
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)C(=O)COC)csc2c1cccc2
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C27H26N2O4S/c1-31-17-26(30)29-11-13-33-27-20(16-29)14-19(23-18-34-25-8-3-2-7-22(23)25)15-24(27)32-12-9-21-6-4-5-10-28-21/h2-8,10,14-15,18H,9,11-13,16-17H2,1H3
• InChIKey: QYDPHNOSCLKEDW-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-methoxyethan-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-methoxyethanone
• 别名: 7-(1-benzothien-3-yl)-4-(methoxyacetyl)-9-[2-(2-pyridinyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6411357
• LogD (pH = 7.4): 3.826074
• Log P: 3.8290834
• 摩尔折射率: 131.3919 cm^3
• 极化性: 53.319374 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6