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

• ChemBase编号: 316418
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCN1CCCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCN1CCCC1
• InChI: InChI=1S/C19H28ClN3O2/c1-15-13-23(14-16-12-17(20)4-5-18(16)25-15)10-6-19(24)21-7-11-22-8-2-3-9-22/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,21,24)
• InChIKey: HZLOZEVEMYPNFR-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-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-pyrrolidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.076027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7120068
• LogD (pH = 7.4): 0.64676744
• Log P: 2.1622376
• 摩尔折射率: 101.3815 cm^3
• 极化性: 39.60553 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: 3.9
• LOG S: -3.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6