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

• ChemBase编号: 682644
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)c2nc3c(o2)cccc3)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-17-15-28(16-19-14-20(26)6-7-22(19)31-17)11-10-24(30)29-12-8-18(9-13-29)25-27-21-4-2-3-5-23(21)32-25/h2-7,14,17-18H,8-13,15-16H2,1H3
• InChIKey: JNLGEGMQRYUJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-3-oxopropyl}-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7173269
• LogD (pH = 7.4): 3.3513556
• Log P: 3.700858
• 摩尔折射率: 123.6201 cm^3
• 极化性: 49.323307 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.59
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4