1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 346431
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H29N3O3S/c1-27-14-18-3-2-6-24(12-18)11-17-4-5-21-19(9-17)13-25(7-8-28-21)22(26)10-20-15-29-16-23-20/h4-5,9,15-16,18H,2-3,6-8,10-14H2,1H3
• InChIKey: CWLOZDOIODYDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethanone
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-(1,3-thiazol-4-ylacetyl)-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): -1.057337
• LogD (pH = 7.4): 0.5759185
• Log P: 2.096064
• 摩尔折射率: 114.6618 cm^3
• 极化性: 44.285183 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5