3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 317424
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(NCC(c1cccnc1)N1CCCCC1)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-20-18-28(19-22-8-3-4-10-24(22)31-20)15-11-25(30)27-17-23(21-9-7-12-26-16-21)29-13-5-2-6-14-29/h3-4,7-10,12,16,20,23H,2,5-6,11,13-15,17-19H2,1H3,(H,27,30)
• InChIKey: FGSJMNRARDTAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.595837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4704092
• LogD (pH = 7.4): 1.0295854
• Log P: 2.5693293
• 摩尔折射率: 123.3036 cm^3
• 极化性: 48.285534 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7