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

• ChemBase编号: 403222
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1n(c(cc1CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)C)C
• Canonical SMILES: O=C(NCc1cc(n(n1)C)C)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H25ClN4O2/c1-13-8-17(22-23(13)3)10-21-19(25)6-7-24-11-14(2)26-18-5-4-16(20)9-15(18)12-24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: KGSSKESZMAYEHV-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-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.621797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26819962
• LogD (pH = 7.4): 1.8660026
• Log P: 2.171162
• 摩尔折射率: 113.9649 cm^3
• 极化性: 39.53801 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5