4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 367642
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC1
• InChI: InChI=1S/C24H28N2O3/c1-2-13-28-22-7-5-6-20(16-22)24(27)26-12-14-29-23-9-8-19(15-21(23)18-26)17-25-10-3-4-11-25/h2,5-9,15-16H,1,3-4,10-14,17-18H2
• InChIKey: WYMPJTYYXCZHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(prop-2-en-1-yloxy)benzoyl]-7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(allyloxy)benzoyl]-7-(1-pyrrolidinylmethyl)-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): 0.50004023
• LogD (pH = 7.4): 2.1754148
• Log P: 3.587288
• 摩尔折射率: 115.7462 cm^3
• 极化性: 44.185043 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6