4-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 371963
• 分子式: C24H31N3O5S
• 平均质量: 473.58504
• 单一同位素质量: 473.19844211
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(COC)CCC2)cc1)N
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C24H31N3O5S/c1-31-17-19-3-2-10-26(15-19)14-18-4-9-23-21(13-18)16-27(11-12-32-23)24(28)20-5-7-22(8-6-20)33(25,29)30/h4-9,13,19H,2-3,10-12,14-17H2,1H3,(H2,25,29,30)
• InChIKey: NDRFRIYCJZOQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
• 别名: 4-{[7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.980478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4749085
• LogD (pH = 7.4): 0.15786894
• Log P: 1.3788358
• 摩尔折射率: 127.9319 cm^3
• 极化性: 49.737335 Å^3
• 极化表面积: 102.17 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.48
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5