N-(2,3-dihydro-1H-inden-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 762832
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c12c(OC(CN(C1)CCC(=O)NC1c3c(CC1)cccc3)C)ccc(c2)C
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C23H28N2O2/c1-16-7-10-22-19(13-16)15-25(14-17(2)27-22)12-11-23(26)24-21-9-8-18-5-3-4-6-20(18)21/h3-7,10,13,17,21H,8-9,11-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: HEKVYKQLHIMKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1506205
• LogD (pH = 7.4): 2.9185767
• Log P: 3.9158697
• 摩尔折射率: 108.2512 cm^3
• 极化性: 42.05991 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4