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

• ChemBase编号: 530563
• 分子式: C30H26N2O5S
• 平均质量: 526.60284
• 单一同位素质量: 526.15624294
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)c2oc(cc2)COC)C3)csc2c1cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C30H26N2O5S/c1-34-18-23-9-10-26(37-23)30(33)32-12-13-35-29-21(16-32)14-20(25-19-38-28-8-3-2-7-24(25)28)15-27(29)36-17-22-6-4-5-11-31-22/h2-11,14-15,19H,12-13,16-18H2,1H3
• InChIKey: DWDTXMJHHBIMJY-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-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[5-(methoxymethyl)furan-2-carbonyl]-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[5-(methoxymethyl)-2-furoyl]-9-(2-pyridinylmethoxy)-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): 4.468518
• LogD (pH = 7.4): 4.476291
• Log P: 4.4763913
• 摩尔折射率: 144.7451 cm^3
• 极化性: 57.783573 Å^3
• 极化表面积: 74.03 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: 5.04
• LOG S: -6.99
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6