7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 744851
• 分子式: C25H24ClNO4S
• 平均质量: 469.98036
• 单一同位素质量: 469.11145693
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)C1CCCO1
• InChI: InChI=1S/C25H24ClNO4S/c26-21-4-1-3-18(12-21)19-11-20-14-27(25(28)22-5-2-8-29-22)7-9-30-24(20)23(13-19)31-15-17-6-10-32-16-17/h1,3-4,6,10-13,16,22H,2,5,7-9,14-15H2
• InChIKey: TXPCHGLCDTWBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(tetrahydro-2-furanylcarbonyl)-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.854487
• LogD (pH = 7.4): 4.854487
• Log P: 4.854487
• 摩尔折射率: 125.2284 cm^3
• 极化性: 49.74179 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -5.6
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5