1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 396408
• 分子式: C28H31ClN2O3S
• 平均质量: 511.07534
• 单一同位素质量: 510.17439154
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H31ClN2O3S/c1-30-8-3-4-21(16-30)18-34-26-15-23(22-5-2-6-25(29)14-22)13-24-17-31(9-10-33-28(24)26)27(32)12-20-7-11-35-19-20/h2,5-7,11,13-15,19,21H,3-4,8-10,12,16-18H2,1H3
• InChIKey: NTODEFXBXUEMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(3-thienylacetyl)-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): 1.9274366
• LogD (pH = 7.4): 3.5819073
• Log P: 5.049685
• 摩尔折射率: 141.7683 cm^3
• 极化性: 56.09816 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6