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

• ChemBase编号: 859061
• 分子式: C29H28N2O3S
• 平均质量: 484.60922
• 单一同位素质量: 484.18206377
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H28N2O3S/c1-2-3-11-28(32)31-14-16-34-29-22(19-31)17-21(25-20-35-27-10-5-4-9-24(25)27)18-26(29)33-15-12-23-8-6-7-13-30-23/h2,4-10,13,17-18,20H,1,3,11-12,14-16,19H2
• InChIKey: JPOIIJNEWXDUEO-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]pent-4-en-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]pent-4-en-1-one
• 别名: 7-(1-benzothien-3-yl)-4-(4-pentenoyl)-9-[2-(2-pyridinyl)ethoxy]-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): 5.100942
• LogD (pH = 7.4): 5.2858806
• Log P: 5.28889
• 摩尔折射率: 138.8115 cm^3
• 极化性: 56.10285 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.29
• LOG S: -7.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8