7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(1-propylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 380252
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCCN(C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C29H40N2O3/c1-3-11-30-12-8-26(9-13-30)31-14-16-33-29-25(19-31)17-24(27-7-5-4-6-22(27)2)18-28(29)34-21-23-10-15-32-20-23/h4-7,17-18,23,26H,3,8-16,19-21H2,1-2H3
• InChIKey: AAEVVLZBVAYWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(1-propylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-(1-propyl-4-piperidinyl)-9-(tetrahydro-3-furanylmethoxy)-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): -0.0070071076
• LogD (pH = 7.4): 2.2195597
• Log P: 4.5133333
• 摩尔折射率: 139.0529 cm^3
• 极化性: 55.458622 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 4.82
• LOG S: -4.22
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5