7-(1-benzothiophen-3-yl)-4-(furan-2-ylmethyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 374778
• 分子式: C26H25NO4S
• 平均质量: 447.546
• 单一同位素质量: 447.15042929
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)Cc2occc2)csc2c1cccc2
• Canonical SMILES: C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1ccco1)c1csc2c1cccc2
• InChI: InChI=1S/C26H25NO4S/c1-2-6-25-22(5-1)23(17-32-25)18-12-19-14-27(15-20-4-3-9-29-20)8-11-30-26(19)24(13-18)31-21-7-10-28-16-21/h1-6,9,12-13,17,21H,7-8,10-11,14-16H2
• InChIKey: YQCKDPTZBHSYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-2-ylmethyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(furan-2-ylmethyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(2-furylmethyl)-9-(tetrahydro-3-furanyloxy)-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): 3.0780535
• LogD (pH = 7.4): 4.47612
• Log P: 4.6369715
• 摩尔折射率: 124.648 cm^3
• 极化性: 50.75234 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -4.81
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5