N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 352994
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1CCN(CC1)C1CCCC1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O2/c1-19-7-8-24-22(15-19)18-27(17-20(2)30-24)12-11-25(29)26-16-21-9-13-28(14-10-21)23-5-3-4-6-23/h7-8,15,20-21,23H,3-6,9-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: KLDQRNZVWFVSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.005772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7916098
• LogD (pH = 7.4): -0.19237977
• Log P: 3.489281
• 摩尔折射率: 122.7401 cm^3
• 极化性: 47.99664 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.17
• LOG S: -4.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6