3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 343067
• 分子式: C24H36ClN3O3
• 平均质量: 450.01394
• 单一同位素质量: 449.24451971
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)C(N2CCOCC2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C24H36ClN3O3/c1-18-16-26(17-21-15-22(25)3-4-23(21)31-18)8-7-24(29)28-9-5-20(6-10-28)19(2)27-11-13-30-14-12-27/h3-4,15,18-20H,5-14,16-17H2,1-2H3
• InChIKey: JOGGURQWQNYTPZ-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)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 7-chloro-2-methyl-4-(3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-oxopropyl)-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): -1.9291049
• LogD (pH = 7.4): 1.4783328
• Log P: 2.646953
• 摩尔折射率: 124.4805 cm^3
• 极化性: 48.780342 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: 3.67
• LOG S: -1.74
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5