7-(3-chlorophenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 369216
• 分子式: C28H33ClN4O3
• 平均质量: 509.03962
• 单一同位素质量: 508.22411862
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C28H33ClN4O3/c1-19-12-25(32(3)30-19)28(34)33-10-11-35-27-23(17-33)13-22(21-7-4-8-24(29)14-21)15-26(27)36-18-20-6-5-9-31(2)16-20/h4,7-8,12-15,20H,5-6,9-11,16-18H2,1-3H3
• InChIKey: VFEOUNFJYZFGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-[(1-methyl-3-piperidinyl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6459441
• LogD (pH = 7.4): 2.300534
• Log P: 3.7683089
• 摩尔折射率: 153.9835 cm^3
• 极化性: 55.730263 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.04
• LOG S: -6.73
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5