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

• ChemBase编号: 361770
• 分子式: C23H29ClN2O3S
• 平均质量: 449.00596
• 单一同位素质量: 448.15874148
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)C(c2cccs2)O)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H29ClN2O3S/c1-16-14-25(15-18-13-19(24)4-5-20(18)29-16)9-8-22(27)26-10-6-17(7-11-26)23(28)21-3-2-12-30-21/h2-5,12-13,16-17,23,28H,6-11,14-15H2,1H3
• InChIKey: JVKUDGHTPWGNNV-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-[hydroxy(thiophen-2-yl)methyl]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-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.453723
• LogD (pH = 7.4): 3.0877507
• Log P: 3.4372535
• 摩尔折射率: 120.4331 cm^3
• 极化性: 46.9621 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5