4-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 398817
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C1(C(=O)N2CCC(N3CCSCC3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-20-14-18(24-17-5-3-2-4-16(17)20)19(23)22-8-6-15(7-9-22)21-10-12-25-13-11-21/h2-5,15,18H,6-14H2,1H3
• InChIKey: NXIRTGDJVTWKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.503855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.49073
• LogD (pH = 7.4): 0.23822519
• Log P: 1.4704075
• 摩尔折射率: 103.2375 cm^3
• 极化性: 39.6963 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2