3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 614881
• 分子式: C24H31ClN4O3
• 平均质量: 458.98094
• 单一同位素质量: 458.20846855
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(N1CCOCC1)c1ccncc1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C24H31ClN4O3/c1-18-16-28(17-20-14-21(25)2-3-23(20)32-18)9-6-24(30)27-15-22(19-4-7-26-8-5-19)29-10-12-31-13-11-29/h2-5,7-8,14,18,22H,6,9-13,15-17H2,1H3,(H,27,30)
• InChIKey: UDIVZPWVFWBGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.848134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28022084
• LogD (pH = 7.4): 1.7649077
• Log P: 2.1045074
• 摩尔折射率: 125.0409 cm^3
• 极化性: 48.995415 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.15
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7