7-(1-benzothiophen-3-yl)-4-[5-(methoxymethyl)furan-2-carbonyl]-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 785225
• 分子式: C31H28N2O5S
• 平均质量: 540.62942
• 单一同位素质量: 540.17189301
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)c2oc(cc2)COC)C3)csc2c1cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C31H28N2O5S/c1-35-19-24-9-10-27(38-24)31(34)33-13-15-37-30-22(18-33)16-21(26-20-39-29-8-3-2-7-25(26)29)17-28(30)36-14-11-23-6-4-5-12-32-23/h2-10,12,16-17,20H,11,13-15,18-19H2,1H3
• InChIKey: NTVNZUCJUWPLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[5-(methoxymethyl)furan-2-carbonyl]-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[5-(methoxymethyl)furan-2-carbonyl]-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[5-(methoxymethyl)-2-furoyl]-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): 4.5254564
• LogD (pH = 7.4): 4.7103944
• Log P: 4.7134037
• 摩尔折射率: 149.4445 cm^3
• 极化性: 59.552887 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 5.37
• LOG S: -7.37
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7