7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 616188
• 分子式: C21H20ClNO3
• 平均质量: 369.8414
• 单一同位素质量: 369.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-24-20-12-16(15-4-2-5-18(22)11-15)10-17-13-23(7-9-26-21(17)20)14-19-6-3-8-25-19/h2-6,8,10-12H,7,9,13-14H2,1H3
• InChIKey: WUJDIOXJGBLLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(2-furylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9345376
• LogD (pH = 7.4): 4.312242
• Log P: 4.463765
• 摩尔折射率: 102.5026 cm^3
• 极化性: 40.944847 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -4.01
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3