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

• ChemBase编号: 370204
• 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)Cc2cocc2)csc2c1cccc2
• Canonical SMILES: C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1cocc1)c1csc2c1cccc2
• InChI: InChI=1S/C26H25NO4S/c1-2-4-25-22(3-1)23(17-32-25)19-11-20-14-27(13-18-5-8-28-15-18)7-10-30-26(20)24(12-19)31-21-6-9-29-16-21/h1-5,8,11-12,15,17,21H,6-7,9-10,13-14,16H2
• InChIKey: RZTBSYJUDDQJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-3-ylmethyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(furan-3-ylmethyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3-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): 3.2037287
• LogD (pH = 7.4): 4.5702853
• Log P: 4.7169704
• 摩尔折射率: 124.7705 cm^3
• 极化性: 50.751556 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: -4.42
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5