3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 788534
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cc(cc3)OC)CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C23H35N3O3S/c1-18-16-24(17-19-3-4-21(28-2)15-22(19)29-18)8-7-23(27)26-9-5-20(6-10-26)25-11-13-30-14-12-25/h3-4,15,18,20H,5-14,16-17H2,1-2H3
• InChIKey: LEWHCYCLQODYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 8-methoxy-2-methyl-4-{3-oxo-3-[4-(4-thiomorpholinyl)-1-piperidinyl]propyl}-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): -3.7948427
• LogD (pH = 7.4): -0.30767098
• Log P: 1.5877206
• 摩尔折射率: 123.1877 cm^3
• 极化性: 48.120922 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.48
• LOG S: -1.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4