4-(furan-2-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 511950
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2occc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(c1ccco1)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C19H22N2O4/c22-19(18-2-1-8-24-18)21-7-11-25-17-4-3-15(12-16(17)14-21)13-20-5-9-23-10-6-20/h1-4,8,12H,5-7,9-11,13-14H2
• InChIKey: ULZILLIKHBRIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-carbonyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-furoyl)-7-(4-morpholinylmethyl)-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): 0.4186004
• LogD (pH = 7.4): 1.3992748
• Log P: 1.4496582
• 摩尔折射率: 94.0447 cm^3
• 极化性: 35.808643 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -0.87
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3