3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 326396
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1occc1)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C19H24N2O3/c1-14-5-6-18-16(10-14)13-21(12-15(2)24-18)8-7-19(22)20-11-17-4-3-9-23-17/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,20,22)
• InChIKey: FXZHLNCBPNEWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.832832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3199024
• LogD (pH = 7.4): 1.4493219
• Log P: 2.4318922
• 摩尔折射率: 93.0613 cm^3
• 极化性: 35.95866 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 3.38
• LOG S: -3.82
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5